4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid

C14H19ClN2O4 — CID 122004038

IUPAC4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid
SMILESCC(CNC(=O)NCCCC(=O)O)Oc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O4/c1-10(21-12-5-2-4-11(15)8-12)9-17-14(20)16-7-3-6-13(18)19/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyXIEOWVCFAUZWPW-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.27
Rot. Bonds8

About 4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid

4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid (PubChem CID 122004038) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid
PubChem CID122004038
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid
SMILESCC(CNC(=O)NCCCC(=O)O)Oc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O4/c1-10(21-12-5-2-4-11(15)8-12)9-17-14(20)16-7-3-6-13(18)19/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyXIEOWVCFAUZWPW-UHFFFAOYSA-N
XLogP2.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic 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

3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid
CID 122004324
3-amino-N-[2-(3-chlorophenoxy)propyl]propanamide;hydrochloride
CID 119336975
N-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(methylamino)propanamide
CID 119807128
N-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119807127
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-4-methylpentanamide;hydrochloride
CID 119807149
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-3,3-dimethylbutanamide
CID 119807122
4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid
CID 119170699
4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid
CID 122014118
2-(3-chlorophenoxy)-N-propylpropan-1-amine
CID 62227786
5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 82012987
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-3-phenylpropanamide;hydrochloride
CID 119336981

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid (CID 122004038) is 4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid is CC(CNC(=O)NCCCC(=O)O)Oc1cccc(Cl)c1.
What is the InChIKey of 4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid?
The InChIKey is XIEOWVCFAUZWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-10(21-12-5-2-4-11(15)8-12)9-17-14(20)16-7-3-6-13(18)19/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid?
4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122004038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).