3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid

C12H14ClFN2O3 — CID 61194987

IUPAC3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFN2O3/c1-2-16(6-5-11(17)18)12(19)15-8-3-4-10(14)9(13)7-8/h3-4,7H,2,5-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyWHLNVHOZNUTEPB-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.81
Rot. Bonds5

About 3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid

3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid (PubChem CID 61194987) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid
PubChem CID61194987
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Name3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFN2O3/c1-2-16(6-5-11(17)18)12(19)15-8-3-4-10(14)9(13)7-8/h3-4,7H,2,5-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyWHLNVHOZNUTEPB-UHFFFAOYSA-N
XLogP2.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic 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-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
CID 62533788
3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62814269
2-[ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]acetic acid
CID 62813606
3-(3-chloro-4-fluoroanilino)-N,N-diethylpropanamide
CID 109030627
2-chloro-4-[[ethyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 61399303
1-(2-aminoethyl)-3-(4-chlorophenyl)-1-ethylurea
CID 82354382
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid
CID 107576369
1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
CID 108991877
3-(3-chloro-4-methylphenyl)-1-ethyl-1-(3-hydroxypropyl)urea
CID 115662904
2-chloro-4-[[2-ethoxyethyl(ethyl)carbamoyl]amino]benzoic acid
CID 63691124
3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid
CID 50985332
1,1-diethyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 79161967

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid (CID 61194987) is 3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid?
The InChIKey is WHLNVHOZNUTEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-2-16(6-5-11(17)18)12(19)15-8-3-4-10(14)9(13)7-8/h3-4,7H,2,5-6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid?
3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid has a molecular weight of 288.71 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid is sourced from PubChem (CID 61194987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).