Mrv0541 02241204082D          

 20 20  0  0  0  0            999 V2000
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   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D0978

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)NC1=CC=CC(OC(=O)NC(C)(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O3/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)

> <INCHI_KEY>
OWNAXTAAAQTBSP-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O3

> <MOLECULAR_WEIGHT>
279.3348

> <EXACT_MASS>
279.158291553

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.534286359260665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(dimethylcarbamoyl)amino]phenyl N-tert-butylcarbamate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.876113935

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.538290552698037

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.985083060766197

> <JCHEM_PKA_STRONGEST_BASIC>
-3.287840821653593

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
77.90250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(dimethylcarbamoyl)amino]phenyl N-tert-butylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0978

> <NAME>
Karbutilate

> <CAS>
4849-32-5

> <SYNONYMS>
1, {1-Dimethyl-3-[(3-N-tert-butylcarbamyloxy)phenyl]urea}; 1,1-Dimethyl-3-((3-N-tert-butylcarbamyloxy)phenyl)urea; 1,1-Dimethyl-3-[(3-N-tert-butylcarbamyloxy)phenyl]urea; 3-(3, 3-Dimethylureido)phenyl N-tert-butylcarbamate; 3-(3, 3-Dimethylureido)phenyl tert-butylcarbamate; 3-(3,3-Dimethylureido)phenyl N-tert-butylcarbamate; 3-(3,3-Dimethylureido)Phenyl tert-butylcarbamate; Carbutilate; Karbutilic acid; Karbutylate; m-(3, 3-Dimethylureido)phenyl tertbutyl carbamate; m-(3,3-Dimethylharnstoff)-phenyl-tert-butylcarbamat; m-(3,3-Dimethylureido)phenyl tert-butylcarbamate; m-(3,3-Dimethylureido)phenyl tertbutyl carbamate; Tandex; Tendex

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

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