2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide

C16H22ClNO2 — CID 65120712

IUPAC2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide
SMILESCC1CCCC(O)(CNC(=O)C(Cl)c2ccccc2)C1
InChIInChI=1S/C16H22ClNO2/c1-12-6-5-9-16(20,10-12)11-18-15(19)14(17)13-7-3-2-4-8-13/h2-4,7-8,12,14,20H,5-6,9-11H2,1H3,(H,18,19)
InChIKeyYSOSWPMNWWCGBT-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.02
Rot. Bonds4

About 2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide

2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide (PubChem CID 65120712) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide
PubChem CID65120712
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide
SMILESCC1CCCC(O)(CNC(=O)C(Cl)c2ccccc2)C1
InChIInChI=1S/C16H22ClNO2/c1-12-6-5-9-16(20,10-12)11-18-15(19)14(17)13-7-3-2-4-8-13/h2-4,7-8,12,14,20H,5-6,9-11H2,1H3,(H,18,19)
InChIKeyYSOSWPMNWWCGBT-UHFFFAOYSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1-hydroxycyclopentyl)methyl]-2-phenylacetamide
CID 65105279
2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-phenylacetamide
CID 62552008
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 65123865
2,2-difluoro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]acetamide
CID 103513938
4-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498634
3-(2-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]propanamide
CID 65124351
3-methyl-1-[[(3-methyl-2-phenylbutyl)amino]methyl]cyclohexan-1-ol
CID 107876213
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-4-propan-2-ylbenzamide
CID 65124108
(2S)-2-amino-N-[(1-hydroxy-3-methylcyclohexyl)methyl]butanamide
CID 79022986
N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]acetamide
CID 36689616
(1-hydroxy-3-methylcyclohexyl)methylurea
CID 63374230
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2,3-dimethylbenzamide
CID 65124003

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide?
The IUPAC name of 2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide (CID 65120712) is 2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide.
What is the SMILES notation for 2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide?
The canonical SMILES for 2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide is CC1CCCC(O)(CNC(=O)C(Cl)c2ccccc2)C1.
What is the InChIKey of 2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide?
The InChIKey is YSOSWPMNWWCGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12-6-5-9-16(20,10-12)11-18-15(19)14(17)13-7-3-2-4-8-13/h2-4,7-8,12,14,20H,5-6,9-11H2,1H3,(H,18,19).
What are the key properties of 2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide?
2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide has a molecular weight of 295.81 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 65120712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).