4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid

C12H15ClN2O3 — CID 62502073

IUPAC4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid
SMILESCN(CCCC(=O)O)c1cccc(Cl)c1C(N)=O
InChIInChI=1S/C12H15ClN2O3/c1-15(7-3-6-10(16)17)9-5-2-4-8(13)11(9)12(14)18/h2,4-5H,3,6-7H2,1H3,(H2,14,18)(H,16,17)
InChIKeyINVUCODHTPTMBQ-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.74
Rot. Bonds6

About 4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid

4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid (PubChem CID 62502073) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid
PubChem CID62502073
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid
SMILESCN(CCCC(=O)O)c1cccc(Cl)c1C(N)=O
InChIInChI=1S/C12H15ClN2O3/c1-15(7-3-6-10(16)17)9-5-2-4-8(13)11(9)12(14)18/h2,4-5H,3,6-7H2,1H3,(H2,14,18)(H,16,17)
InChIKeyINVUCODHTPTMBQ-UHFFFAOYSA-N
XLogP1.74
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid?
The IUPAC name of 4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid (CID 62502073) is 4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid.
What is the SMILES notation for 4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid?
The canonical SMILES for 4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid is CN(CCCC(=O)O)c1cccc(Cl)c1C(N)=O.
What is the InChIKey of 4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid?
The InChIKey is INVUCODHTPTMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-15(7-3-6-10(16)17)9-5-2-4-8(13)11(9)12(14)18/h2,4-5H,3,6-7H2,1H3,(H2,14,18)(H,16,17).
What are the key properties of 4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid?
4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid has a molecular weight of 270.72 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid is sourced from PubChem (CID 62502073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).