2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid

C12H15ClN2O3 — CID 55182350

IUPAC2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-3-9(12(17)18)15(2)10-5-4-7(11(14)16)6-8(10)13/h4-6,9H,3H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyYHKCFSPGGANPQU-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.74
Rot. Bonds5

About 2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid

2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid (PubChem CID 55182350) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid
PubChem CID55182350
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-3-9(12(17)18)15(2)10-5-4-7(11(14)16)6-8(10)13/h4-6,9H,3H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyYHKCFSPGGANPQU-UHFFFAOYSA-N
XLogP1.74
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid
CID 82995269
3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
CID 63117706
2-(4-carbamoyl-2-chloro-N-methylanilino)-2-methylpropanoic acid
CID 55182543
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
CID 64660956
4-[(3-amino-4-methylpentyl)-methylamino]-3-chlorobenzamide
CID 115318126
2-(N-acetyl-2,4-dichloroanilino)butanoic acid
CID 22492150
2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid
CID 63673420
2-(N,2-dimethylanilino)butanoic acid
CID 133150219
(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521202
3-chloro-4-iodobenzamide
CID 94675118
2-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 133150282
3-amino-4-[(4-chlorophenyl)methyl-methylamino]benzamide
CID 61415166

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid?
The IUPAC name of 2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid (CID 55182350) is 2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid.
What is the SMILES notation for 2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid?
The canonical SMILES for 2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid is CCC(C(=O)O)N(C)c1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid?
The InChIKey is YHKCFSPGGANPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-3-9(12(17)18)15(2)10-5-4-7(11(14)16)6-8(10)13/h4-6,9H,3H2,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid?
2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid has a molecular weight of 270.72 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid is sourced from PubChem (CID 55182350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).