4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid

C12H14ClNO3 — CID 3924042

IUPAC4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17)
InChIKeyFTEWGNHFOZMGKR-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.86
Rot. Bonds6

About 4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid

4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 3924042) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid
PubChem CID3924042
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17)
InChIKeyFTEWGNHFOZMGKR-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-{[2-(3-Chlorophenyl)ethyl]amino}-4-oxobutanoic acid
CID 1769580
4-[(4-Chlorophenethyl)amino]-4-oxobut-2-enoic acid
CID 6148558
N-[2-(4-chlorophenyl)ethyl]acetamide
CID 9877644
6-[(3,4-Dichlorobenzyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2931314
4-[(4-Chlorophenyl)formamido]butanoic acid
CID 2232574
3-[(2-Phenylethyl)carbamoyl]propanoic acid
CID 3967310
2-({[2-(3-Chlorophenyl)ethyl]amino}carbonyl)cyclohexanecarboxylic acid
CID 2932916
6-[(4-Chlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2902977
1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
6-{[(3-Chlorobenzyl)amino]carbonyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 6470016
5-{[2-(3-Chlorophenyl)ethyl]amino}-5-oxopentanoic acid
CID 2169838
6-[(Benzylamino)carbonyl]-4-chloro-3-cyclohexene-1-carboxylic acid
CID 2937188

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid (CID 3924042) is 4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is FTEWGNHFOZMGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid?
4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 255.70 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 3924042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).