2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid

C12H16N2O3 — CID 81273832

IUPAC2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid
SMILESCc1cc(N(C)C(C)C(=O)O)ccc1C(N)=O
InChIInChI=1S/C12H16N2O3/c1-7-6-9(4-5-10(7)11(13)15)14(3)8(2)12(16)17/h4-6,8H,1-3H3,(H2,13,15)(H,16,17)
InChIKeyKHCFSXUMFSNWLW-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.00
Rot. Bonds4

About 2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid

2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid (PubChem CID 81273832) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid
PubChem CID81273832
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid
SMILESCc1cc(N(C)C(C)C(=O)O)ccc1C(N)=O
InChIInChI=1S/C12H16N2O3/c1-7-6-9(4-5-10(7)11(13)15)14(3)8(2)12(16)17/h4-6,8H,1-3H3,(H2,13,15)(H,16,17)
InChIKeyKHCFSXUMFSNWLW-UHFFFAOYSA-N
XLogP1.00
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid
CID 91455693
2-(3-chloro-N,4-dimethylanilino)propanoic acid
CID 133150351
4-(4-carbamoyl-3-methyl-N-propan-2-ylanilino)butanoic acid
CID 81273386
methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate
CID 81277047
2-methyl-4-[methyl-[4-(methylamino)cyclohexyl]amino]benzamide
CID 81279279
(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
2-methyl-4-[methyl(pyrrolidin-3-yl)amino]benzamide
CID 81279435
2-(4-carbamoyl-N-cyclopropyl-3-methylanilino)acetic acid
CID 81274144
(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride
CID 86675966
4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
CID 81269942
2-(N,2,4,5-tetramethylanilino)propanoic acid
CID 117041856
2-(4-cyano-N-methylanilino)propanoic acid
CID 62638661

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid?
The IUPAC name of 2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid (CID 81273832) is 2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid.
What is the SMILES notation for 2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid?
The canonical SMILES for 2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid is Cc1cc(N(C)C(C)C(=O)O)ccc1C(N)=O.
What is the InChIKey of 2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid?
The InChIKey is KHCFSXUMFSNWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-6-9(4-5-10(7)11(13)15)14(3)8(2)12(16)17/h4-6,8H,1-3H3,(H2,13,15)(H,16,17).
What are the key properties of 2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid?
2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid is sourced from PubChem (CID 81273832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).