2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid

C13H17ClN2O3 — CID 60830139

IUPAC2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
SMILESCCCCNC(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O3/c1-2-3-8-15-13(19)16(9-12(17)18)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyJNCMAPGEYJWWIG-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.74
Rot. Bonds6

About 2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid

2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid (PubChem CID 60830139) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
PubChem CID60830139
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
SMILESCCCCNC(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O3/c1-2-3-8-15-13(19)16(9-12(17)18)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyJNCMAPGEYJWWIG-UHFFFAOYSA-N
XLogP2.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Monuron
CID 8800
Monomethylmonuron
CID 79309
Monuron TCA
CID 8799
1-(4-Chlorophenyl)-3-cyclohexylurea
CID 238899
[(Anilinocarbonyl)amino]acetic acid
CID 230718
1-Pyrrolidinecarboxamide, N-(4-chlorophenyl)-
CID 118853
2-((4-Chlorophenyl)amino)acetic acid
CID 230717
N-((3,5-Dichlorophenyl)carbamoyl)-N-(isopropylcarbamoyl)glycine
CID 20362893
1-(3,4-Dichlorophenyl)-3-(2-hydroxy-2-methylpropyl)urea
CID 947067
1-(4-Chlorophenyl)-3-(2-hydroxyethyl)urea
CID 2235745
1-(4-Chlorophenyl)-3-(2-piperidin-1-ylethyl)urea
CID 4189678
1-(4-Chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 22430335

Frequently Asked Questions

What is the IUPAC name of 2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid?
The IUPAC name of 2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid (CID 60830139) is 2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid.
What is the SMILES notation for 2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid?
The canonical SMILES for 2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid is CCCCNC(=O)N(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid?
The InChIKey is JNCMAPGEYJWWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-3-8-15-13(19)16(9-12(17)18)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid?
2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid has a molecular weight of 284.74 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid is sourced from PubChem (CID 60830139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).