2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide

C16H18ClNO2 — CID 23238867

IUPAC2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(C(=O)CCl)C1=CCCCC1=O
InChIInChI=1S/C16H18ClNO2/c1-12(13-7-3-2-4-8-13)18(16(20)11-17)14-9-5-6-10-15(14)19/h2-4,7-9,12H,5-6,10-11H2,1H3/t12-/m0/s1
InChIKeyCASQZQYJFDXSLT-LBPRGKRZSA-N
MW291.78 g/mol
LogP3.45
Rot. Bonds4

About 2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide

2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 23238867) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide
PubChem CID23238867
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(C(=O)CCl)C1=CCCCC1=O
InChIInChI=1S/C16H18ClNO2/c1-12(13-7-3-2-4-8-13)18(16(20)11-17)14-9-5-6-10-15(14)19/h2-4,7-9,12H,5-6,10-11H2,1H3/t12-/m0/s1
InChIKeyCASQZQYJFDXSLT-LBPRGKRZSA-N
XLogP3.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide 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

2-chloro-N-(1-phenylethyl)-N-propan-2-ylacetamide
CID 117059844
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032
N-benzyl-N-(6-oxocyclohexen-1-yl)prop-2-enamide
CID 11086330
2-[hydroxy(phenyl)methyl]cyclohex-2-en-1-one
CID 11074449
2-chloro-N-(2,6-diethylphenyl)-N-[1-(3-methylphenyl)ethyl]acetamide
CID 71411423
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
1-phenylethyl(propyl)carbamic acid
CID 57360234
2-chloro-N-(2,6-dimethylphenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 19855646
N-benzyl-2-phenyl-N-(1-phenylethyl)acetamide
CID 86229489
methyl(1-phenylethyl)carbamic acid
CID 67062794
N-[2-(cyclohexen-1-yl)ethyl]-2-phenylpropanamide
CID 71304909
4-amino-N-[2-(cyclopenten-1-yl)ethyl]-4-phenylbutanamide
CID 106175165

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide (CID 23238867) is 2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide is C[C@@H](c1ccccc1)N(C(=O)CCl)C1=CCCCC1=O.
What is the InChIKey of 2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is CASQZQYJFDXSLT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-12(13-7-3-2-4-8-13)18(16(20)11-17)14-9-5-6-10-15(14)19/h2-4,7-9,12H,5-6,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide?
2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 291.78 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(6-oxocyclohexen-1-yl)-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 23238867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).