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

C17H22ClNO3 — CID 22104893

IUPAC1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ccc(C(Cl)C(=O)NC2(C(=O)O)CCC(C)CC2)cc1
InChIInChI=1S/C17H22ClNO3/c1-11-3-5-13(6-4-11)14(18)15(20)19-17(16(21)22)9-7-12(2)8-10-17/h3-6,12,14H,7-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLTRNZRBTJGVKNO-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.42
Rot. Bonds4

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

1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 22104893) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID22104893
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ccc(C(Cl)C(=O)NC2(C(=O)O)CCC(C)CC2)cc1
InChIInChI=1S/C17H22ClNO3/c1-11-3-5-13(6-4-11)14(18)15(20)19-17(16(21)22)9-7-12(2)8-10-17/h3-6,12,14H,7-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLTRNZRBTJGVKNO-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid (CID 22104893) is 1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid is Cc1ccc(C(Cl)C(=O)NC2(C(=O)O)CCC(C)CC2)cc1.
What is the InChIKey of 1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is LTRNZRBTJGVKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-11-3-5-13(6-4-11)14(18)15(20)19-17(16(21)22)9-7-12(2)8-10-17/h3-6,12,14H,7-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid?
1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 323.82 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 22104893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).