3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate

C16H22ClNO2 — CID 174281036

IUPAC3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate
SMILESC=C(OC(=O)Nc1ccc(Cl)cc1)C(C)(C)CCCC
InChIInChI=1S/C16H22ClNO2/c1-5-6-11-16(3,4)12(2)20-15(19)18-14-9-7-13(17)8-10-14/h7-10H,2,5-6,11H2,1,3-4H3,(H,18,19)
InChIKeyZWXWJQAACOKVOQ-UHFFFAOYSA-N
MW295.81 g/mol
LogP5.62
Rot. Bonds6

About 3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate

3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate (PubChem CID 174281036) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate
PubChem CID174281036
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate
SMILESC=C(OC(=O)Nc1ccc(Cl)cc1)C(C)(C)CCCC
InChIInChI=1S/C16H22ClNO2/c1-5-6-11-16(3,4)12(2)20-15(19)18-14-9-7-13(17)8-10-14/h7-10H,2,5-6,11H2,1,3-4H3,(H,18,19)
InChIKeyZWXWJQAACOKVOQ-UHFFFAOYSA-N
XLogP5.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.81
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
2-[(4-chlorophenyl)carbamoyloxy]-3-methylidenenonanoic acid
CID 174281041
3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate
CID 71318242
[(3E)-2-(4-chloroanilino)penta-1,3-dien-3-yl] 2,2-dimethylpropanoate
CID 177489768
N-(4-chlorophenyl)tridecanamide
CID 4195215
[(2S)-butan-2-yl] N-(4-chlorophenyl)carbamate
CID 124748954
4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline
CID 137398697
[(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate
CID 124926147
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylpentyl)urea
CID 113234927

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate?
The IUPAC name of 3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate (CID 174281036) is 3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for 3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate?
The canonical SMILES for 3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate is C=C(OC(=O)Nc1ccc(Cl)cc1)C(C)(C)CCCC.
What is the InChIKey of 3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate?
The InChIKey is ZWXWJQAACOKVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-5-6-11-16(3,4)12(2)20-15(19)18-14-9-7-13(17)8-10-14/h7-10H,2,5-6,11H2,1,3-4H3,(H,18,19).
What are the key properties of 3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate?
3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate has a molecular weight of 295.81 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 174281036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).