1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid

C15H18INO3 — CID 120539598

IUPAC1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1ccc(I)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H18INO3/c1-17(13(18)11-5-7-12(16)8-6-11)15(14(19)20)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,19,20)
InChIKeyZDTBUECAYZVQCW-UHFFFAOYSA-N
MW387.22 g/mol
LogP3.15
Rot. Bonds3

About 1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid

1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120539598) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is 1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120539598
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Name1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1ccc(I)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H18INO3/c1-17(13(18)11-5-7-12(16)8-6-11)15(14(19)20)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,19,20)
InChIKeyZDTBUECAYZVQCW-UHFFFAOYSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[methyl(pyridazine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539383
1-[[4-(2-methoxyethoxy)benzoyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539358
1-[methyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120539772
1-[furan-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120540079
1-[(2-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539755
1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539250
1-[methyl-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120539698
1-[methyl-[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120540235
1-[methyl-(2-oxo-1H-pyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539554
1-[methyl-(6-propan-2-yloxypyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120540043
1-[(3-methoxy-4-propan-2-yloxybenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539762
1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120540486

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid (CID 120539598) is 1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid is CN(C(=O)c1ccc(I)cc1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZDTBUECAYZVQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO3/c1-17(13(18)11-5-7-12(16)8-6-11)15(14(19)20)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,19,20).
What are the key properties of 1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid?
1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 387.22 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).