1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid

C17H23NO3 — CID 43341465

IUPAC1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)NC2(C(=O)O)CCC(C)CC2)c(C)c1
InChIInChI=1S/C17H23NO3/c1-11-6-8-17(9-7-11,16(20)21)18-15(19)14-5-4-12(2)10-13(14)3/h4-5,10-11H,6-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyOSUCJPGCLAEJJZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.07
Rot. Bonds3

About 1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 43341465) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID43341465
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)NC2(C(=O)O)CCC(C)CC2)c(C)c1
InChIInChI=1S/C17H23NO3/c1-11-6-8-17(9-7-11,16(20)21)18-15(19)14-5-4-12(2)10-13(14)3/h4-5,10-11H,6-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyOSUCJPGCLAEJJZ-UHFFFAOYSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 43341465) is 1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid is Cc1ccc(C(=O)NC2(C(=O)O)CCC(C)CC2)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is OSUCJPGCLAEJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11-6-8-17(9-7-11,16(20)21)18-15(19)14-5-4-12(2)10-13(14)3/h4-5,10-11H,6-9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43341465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).