2-(N-acetyl-4-chloroanilino)butanoic acid

C12H14ClNO3 — CID 22492313

IUPAC2-(N-acetyl-4-chloroanilino)butanoic acid
SMILESCCC(C(=O)O)N(C(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-3-11(12(16)17)14(8(2)15)10-6-4-9(13)5-7-10/h4-7,11H,3H2,1-2H3,(H,16,17)
InChIKeyRZZBCEXSMKCCNB-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.56
Rot. Bonds4

About 2-(N-acetyl-4-chloroanilino)butanoic acid

2-(N-acetyl-4-chloroanilino)butanoic acid (PubChem CID 22492313) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-(N-acetyl-4-chloroanilino)butanoic acid.

Molecular Properties

Compound Name2-(N-acetyl-4-chloroanilino)butanoic acid
PubChem CID22492313
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-(N-acetyl-4-chloroanilino)butanoic acid
SMILESCCC(C(=O)O)N(C(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-3-11(12(16)17)14(8(2)15)10-6-4-9(13)5-7-10/h4-7,11H,3H2,1-2H3,(H,16,17)
InChIKeyRZZBCEXSMKCCNB-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-acetyl-2,4-dichloroanilino)butanoic acid
CID 22492150
2-[acetyl(thiophen-3-yl)amino]butanoic acid
CID 22492234
2-(N-methoxycarbonylanilino)butanoic acid
CID 70150820
(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956
2-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 133150282
(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822955
(2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid
CID 125045200
2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid
CID 65067886
(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
CID 125045070
2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890339
(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one
CID 62037391

Frequently Asked Questions

What is the IUPAC name of 2-(N-acetyl-4-chloroanilino)butanoic acid?
The IUPAC name of 2-(N-acetyl-4-chloroanilino)butanoic acid (CID 22492313) is 2-(N-acetyl-4-chloroanilino)butanoic acid.
What is the SMILES notation for 2-(N-acetyl-4-chloroanilino)butanoic acid?
The canonical SMILES for 2-(N-acetyl-4-chloroanilino)butanoic acid is CCC(C(=O)O)N(C(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(N-acetyl-4-chloroanilino)butanoic acid?
The InChIKey is RZZBCEXSMKCCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-3-11(12(16)17)14(8(2)15)10-6-4-9(13)5-7-10/h4-7,11H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(N-acetyl-4-chloroanilino)butanoic acid?
2-(N-acetyl-4-chloroanilino)butanoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-acetyl-4-chloroanilino)butanoic acid is sourced from PubChem (CID 22492313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).