4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid

C14H18ClNO4 — CID 119170646

IUPAC4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid
SMILESCCCOc1ccc(Cl)cc1C(=O)NCCCC(=O)O
InChIInChI=1S/C14H18ClNO4/c1-2-8-20-12-6-5-10(15)9-11(12)14(19)16-7-3-4-13(17)18/h5-6,9H,2-4,7-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyYTXLNOPEHFOIRH-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.72
Rot. Bonds8

About 4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid

4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid (PubChem CID 119170646) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid
PubChem CID119170646
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid
SMILESCCCOc1ccc(Cl)cc1C(=O)NCCCC(=O)O
InChIInChI=1S/C14H18ClNO4/c1-2-8-20-12-6-5-10(15)9-11(12)14(19)16-7-3-4-13(17)18/h5-6,9H,2-4,7-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyYTXLNOPEHFOIRH-UHFFFAOYSA-N
XLogP2.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498
2-(2-aminoethoxy)-5-chloro-N-[4-(dimethylamino)-4-oxobutyl]benzamide
CID 118770271
N-(3-aminopropyl)-5-chloro-2-(2-methoxyethoxy)benzamide;hydrochloride
CID 119405795
4-[(5-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 119352707
5-chloro-N-(2-piperazin-1-ylethyl)-2-propoxybenzamide
CID 119445271
6-[(4-chloro-2-ethoxybenzoyl)amino]hexanoic acid
CID 120522449
2-butoxy-5-chlorobenzohydrazide
CID 54795706
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403
5-chloro-2-propoxybenzoyl chloride
CID 12863236
6-(5-chloro-2-propoxyanilino)-6-oxohexanoic acid
CID 60934091
N-(3-amino-2-methylpropyl)-5-chloro-2-propoxybenzamide;hydrochloride
CID 119996312
4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 120684450

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid?
The IUPAC name of 4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid (CID 119170646) is 4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid is CCCOc1ccc(Cl)cc1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid?
The InChIKey is YTXLNOPEHFOIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-2-8-20-12-6-5-10(15)9-11(12)14(19)16-7-3-4-13(17)18/h5-6,9H,2-4,7-8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid?
4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 119170646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).