2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide

C16H22ClNO3 — CID 13055743

IUPAC2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide
SMILESCOc1cccc(C(Cl)C(=O)N(C)[C@@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C16H22ClNO3/c1-18(13-8-3-4-9-14(13)19)16(20)15(17)11-6-5-7-12(10-11)21-2/h5-7,10,13-15,19H,3-4,8-9H2,1-2H3/t13-,14-,15?/m1/s1
InChIKeyFFGOAHQRAWMUEL-GRKKQISMSA-N
MW311.81 g/mol
LogP2.74
Rot. Bonds4

About 2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide

2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide (PubChem CID 13055743) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide
PubChem CID13055743
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide
SMILESCOc1cccc(C(Cl)C(=O)N(C)[C@@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C16H22ClNO3/c1-18(13-8-3-4-9-14(13)19)16(20)15(17)11-6-5-7-12(10-11)21-2/h5-7,10,13-15,19H,3-4,8-9H2,1-2H3/t13-,14-,15?/m1/s1
InChIKeyFFGOAHQRAWMUEL-GRKKQISMSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R)-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)-1-methylurea
CID 99635550
2-chloro-2-(3-methoxyphenyl)acetyl chloride
CID 14169390
cis-(1R,2R)-2-[dimethylamino-(3-methoxyphenyl)methyl]cyclohexan-1-ol;hydrochloride
CID 70600998
2-[(3-methoxyphenyl)-(methylamino)methyl]cyclohexan-1-ol
CID 21317833
2-chloro-2-(3-methoxyphenyl)-N-methylacetamide
CID 10036152
(2S)-N-cyclopentyl-2-(3-methoxyphenoxy)-N-methylpropanamide
CID 92683784
(3-methoxyphenyl)-[(2S)-piperidin-2-yl]methanol
CID 69187424
2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]cyclohexan-1-ol
CID 60714933
(1S)-2-[(1R)-2-amino-1-(3-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 70378403
1,3-dicyclopropyl-1,3-bis(3-methoxyphenyl)propan-2-one
CID 141244570
2-cyclobutyl-2-(3-methoxyphenyl)acetic acid
CID 82024093
N-(2-hydroxycyclohexyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 43894224

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide?
The IUPAC name of 2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide (CID 13055743) is 2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide?
The canonical SMILES for 2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide is COc1cccc(C(Cl)C(=O)N(C)[C@@H]2CCCC[C@H]2O)c1.
What is the InChIKey of 2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide?
The InChIKey is FFGOAHQRAWMUEL-GRKKQISMSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-18(13-8-3-4-9-14(13)19)16(20)15(17)11-6-5-7-12(10-11)21-2/h5-7,10,13-15,19H,3-4,8-9H2,1-2H3/t13-,14-,15?/m1/s1.
What are the key properties of 2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide?
2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide has a molecular weight of 311.81 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-methoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 13055743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).