3-(5-chloropentanoylamino)-4-methylbenzoic acid

C13H16ClNO3 — CID 43700873

IUPAC3-(5-chloropentanoylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCCCCl
InChIInChI=1S/C13H16ClNO3/c1-9-5-6-10(13(17)18)8-11(9)15-12(16)4-2-3-7-14/h5-6,8H,2-4,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyUKYAOSVNWCRPDF-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.04
Rot. Bonds6

About 3-(5-chloropentanoylamino)-4-methylbenzoic acid

3-(5-chloropentanoylamino)-4-methylbenzoic acid (PubChem CID 43700873) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-(5-chloropentanoylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(5-chloropentanoylamino)-4-methylbenzoic acid
PubChem CID43700873
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-(5-chloropentanoylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCCCCl
InChIInChI=1S/C13H16ClNO3/c1-9-5-6-10(13(17)18)8-11(9)15-12(16)4-2-3-7-14/h5-6,8H,2-4,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyUKYAOSVNWCRPDF-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-chloropentanoylamino)-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
3-(hept-6-ynoylamino)-4-methylbenzoic acid
CID 114028456
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746
5-chloro-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 43346625
4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid
CID 119219418
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184
3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide
CID 43698528
N-(5-bromo-2-methylphenyl)-4-chlorobutanamide
CID 63307861
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 91646228
3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
CID 60867475
3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylbenzoic acid
CID 893334

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropentanoylamino)-4-methylbenzoic acid?
The IUPAC name of 3-(5-chloropentanoylamino)-4-methylbenzoic acid (CID 43700873) is 3-(5-chloropentanoylamino)-4-methylbenzoic acid.
What is the SMILES notation for 3-(5-chloropentanoylamino)-4-methylbenzoic acid?
The canonical SMILES for 3-(5-chloropentanoylamino)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CCCCCl.
What is the InChIKey of 3-(5-chloropentanoylamino)-4-methylbenzoic acid?
The InChIKey is UKYAOSVNWCRPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9-5-6-10(13(17)18)8-11(9)15-12(16)4-2-3-7-14/h5-6,8H,2-4,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(5-chloropentanoylamino)-4-methylbenzoic acid?
3-(5-chloropentanoylamino)-4-methylbenzoic acid has a molecular weight of 269.73 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropentanoylamino)-4-methylbenzoic acid is sourced from PubChem (CID 43700873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).