4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid

C12H13ClINO3 — CID 103803012

IUPAC4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H13ClINO3/c1-15(6-2-3-11(16)17)12(18)8-4-5-10(14)9(13)7-8/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeySKWDATIXEODHIA-UHFFFAOYSA-N
MW381.60 g/mol
LogP2.88
Rot. Bonds5

About 4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid

4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid (PubChem CID 103803012) has the molecular formula C12H13ClINO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is 4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
PubChem CID103803012
Molecular FormulaC12H13ClINO3
Molecular Weight381.60 g/mol
Exact Mass380.96
IUPAC Name4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H13ClINO3/c1-15(6-2-3-11(16)17)12(18)8-4-5-10(14)9(13)7-8/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeySKWDATIXEODHIA-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.60
LogP ≤ 52.88
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

3-chloro-4-iodo-N-methyl-N-propylbenzamide
CID 103736028
3-chloro-4-iodo-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 103747389
4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid
CID 120513841
4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid
CID 43240294
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid
CID 120513958
4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 43360141
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
4-[1H-indole-6-carbonyl(methyl)amino]butanoic acid
CID 63749646
4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
CID 43240410
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-iodo-N-methylbenzamide
CID 103736159

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid (CID 103803012) is 4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid?
The InChIKey is SKWDATIXEODHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClINO3/c1-15(6-2-3-11(16)17)12(18)8-4-5-10(14)9(13)7-8/h4-5,7H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid?
4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid has a molecular weight of 381.60 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid is sourced from PubChem (CID 103803012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).