4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid

C13H16INO3 — CID 103790174

IUPAC4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid
SMILESCc1cccc(C(=O)N(C)CCCC(=O)O)c1I
InChIInChI=1S/C13H16INO3/c1-9-5-3-6-10(12(9)14)13(18)15(2)8-4-7-11(16)17/h3,5-6H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyIHBGVVLPHUOGND-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.54
Rot. Bonds5

About 4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid

4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid (PubChem CID 103790174) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid
PubChem CID103790174
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid
SMILESCc1cccc(C(=O)N(C)CCCC(=O)O)c1I
InChIInChI=1S/C13H16INO3/c1-9-5-3-6-10(12(9)14)13(18)15(2)8-4-7-11(16)17/h3,5-6H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyIHBGVVLPHUOGND-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.54
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

N-(2-ethoxyethyl)-2-iodo-N,3-dimethylbenzamide
CID 103896465
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
N-(3-amino-4-methylpentyl)-2-iodo-N,3-dimethylbenzamide;hydrochloride
CID 119658549
2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid
CID 113263220
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid
CID 43151825
N-(3-aminopropyl)-2-iodo-N-methylbenzamide
CID 81483846
4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid
CID 43360054
N-(3-aminopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 81482524
4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid
CID 43092358
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid (CID 103790174) is 4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid is Cc1cccc(C(=O)N(C)CCCC(=O)O)c1I.
What is the InChIKey of 4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid?
The InChIKey is IHBGVVLPHUOGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-9-5-3-6-10(12(9)14)13(18)15(2)8-4-7-11(16)17/h3,5-6H,4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid?
4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid has a molecular weight of 361.18 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid is sourced from PubChem (CID 103790174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).