4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid

C15H18INO3 — CID 103790909

IUPAC4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1cccc(C(=O)NC2CCC(C(=O)O)CC2)c1I
InChIInChI=1S/C15H18INO3/c1-9-3-2-4-12(13(9)16)14(18)17-11-7-5-10(6-8-11)15(19)20/h2-4,10-11H,5-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyPGJQVQLTEMZPDN-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.97
Rot. Bonds3

About 4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid

4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 103790909) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is 4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID103790909
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Name4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1cccc(C(=O)NC2CCC(C(=O)O)CC2)c1I
InChIInChI=1S/C15H18INO3/c1-9-3-2-4-12(13(9)16)14(18)17-11-7-5-10(6-8-11)15(19)20/h2-4,10-11H,5-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyPGJQVQLTEMZPDN-UHFFFAOYSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808371
2-iodo-3-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119387158
3-[(2-hydroxy-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032729
N-cyclopropyl-2-methylbenzamide;hydrochloride
CID 162767207
N-(2-hydroxycyclohexyl)-2-iodo-3-methylbenzamide
CID 113339330
3-[(3-methyl-2-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66033111
4-[(2-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 119229153
N-[2-(hydroxymethyl)cyclopentyl]-2-iodo-3-methylbenzamide
CID 113254999
N-[2-(bromomethyl)cyclopentyl]-2-iodo-3-methylbenzamide
CID 114179537
N-[2-(aminomethyl)cyclohexyl]-2-iodo-3-methylbenzamide;hydrochloride
CID 119610198
N-(2-cyclopropylethyl)-2-iodo-3-methylbenzamide
CID 103708603
4-[(4-methoxy-2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 119228986

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid (CID 103790909) is 4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid is Cc1cccc(C(=O)NC2CCC(C(=O)O)CC2)c1I.
What is the InChIKey of 4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is PGJQVQLTEMZPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO3/c1-9-3-2-4-12(13(9)16)14(18)17-11-7-5-10(6-8-11)15(19)20/h2-4,10-11H,5-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid?
4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 387.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103790909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).