1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid

C17H22ClNO4 — CID 22327448

IUPAC1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(Cl)C(=O)NC2(C(=O)O)CCCC(C)C2)cc1
InChIInChI=1S/C17H22ClNO4/c1-11-4-3-9-17(10-11,16(21)22)19-15(20)14(18)12-5-7-13(23-2)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyITSZPCIHIDVWGY-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.12
Rot. Bonds5

About 1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid

1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 22327448) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID22327448
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(Cl)C(=O)NC2(C(=O)O)CCCC(C)C2)cc1
InChIInChI=1S/C17H22ClNO4/c1-11-4-3-9-17(10-11,16(21)22)19-15(20)14(18)12-5-7-13(23-2)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyITSZPCIHIDVWGY-UHFFFAOYSA-N
XLogP3.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]cyclopentane-1-carboxylate
CID 22327445
1-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61295031
1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 22104893
1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid
CID 22112051
2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-phenylacetamide
CID 62552008
1-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]cyclopentane-1-carboxylic acid
CID 118779854
methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate
CID 22327544
1-[2-(4-methoxyphenyl)butanoylamino]cyclopentane-1-carboxylic acid
CID 120684629
4-methoxy-1-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 22111951
1-[(2-amino-3-methylbutanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61293194
1-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylcyclohexane-1-carboxamide
CID 81368673
1-[2-(4-methoxyphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81164171

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid (CID 22327448) is 1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid is COc1ccc(C(Cl)C(=O)NC2(C(=O)O)CCCC(C)C2)cc1.
What is the InChIKey of 1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is ITSZPCIHIDVWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-11-4-3-9-17(10-11,16(21)22)19-15(20)14(18)12-5-7-13(23-2)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid?
1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 339.82 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 22327448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).