3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid

C14H19ClN2O3 — CID 62826590

IUPAC3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)NCc1ccc(Cl)cc1)C(C)CC(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-17(10(2)8-13(18)19)14(20)16-9-11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyNECMWVUPOAJBEZ-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.73
Rot. Bonds6

About 3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid

3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid (PubChem CID 62826590) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid
PubChem CID62826590
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)NCc1ccc(Cl)cc1)C(C)CC(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-17(10(2)8-13(18)19)14(20)16-9-11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyNECMWVUPOAJBEZ-UHFFFAOYSA-N
XLogP2.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid
CID 63791386
2-[(4-chlorophenyl)methylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066307
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid
CID 106005581
3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid
CID 61192554
3-[ethyl(2-phenylpropylcarbamoyl)amino]butanoic acid
CID 104592016
N-[(4-chlorophenyl)methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 71933759
3-[ethyl-(4-ethylbenzoyl)amino]butanoic acid
CID 62821555
3-[ethyl-[2-(2-fluorophenyl)ethylcarbamoyl]amino]butanoic acid
CID 62827671
3-[ethyl-[(5-ethyl-1,3-oxazol-2-yl)methylcarbamoyl]amino]butanoic acid
CID 106373938
3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid
CID 55123329
4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122020728
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid (CID 62826590) is 3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid is CCN(C(=O)NCc1ccc(Cl)cc1)C(C)CC(=O)O.
What is the InChIKey of 3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid?
The InChIKey is NECMWVUPOAJBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-17(10(2)8-13(18)19)14(20)16-9-11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid?
3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid is sourced from PubChem (CID 62826590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).