3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid

C13H16N2O4 — CID 82318414

IUPAC3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid
SMILESCOc1ccc(OC)c(N(CC#N)CCC(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-18-10-3-4-12(19-2)11(9-10)15(8-6-14)7-5-13(16)17/h3-4,9H,5,7-8H2,1-2H3,(H,16,17)
InChIKeyKKTAXPWRXAUWPY-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.51
Rot. Bonds7

About 3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid

3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid (PubChem CID 82318414) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid
PubChem CID82318414
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid
SMILESCOc1ccc(OC)c(N(CC#N)CCC(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-18-10-3-4-12(19-2)11(9-10)15(8-6-14)7-5-13(16)17/h3-4,9H,5,7-8H2,1-2H3,(H,16,17)
InChIKeyKKTAXPWRXAUWPY-UHFFFAOYSA-N
XLogP1.51
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373
4-(2,5-dimethoxy-N-propylanilino)butanoic acid
CID 100521422
3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
CID 82317570
3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid
CID 82320216
3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 95507972
3-(2,5-dimethoxy-N-pentanoylanilino)propanoic acid
CID 95533535
3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid
CID 82318439
1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide
CID 115171966
3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid
CID 82319286
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
methyl 2-(2,5-dimethoxy-N-methylanilino)acetate
CID 115232741
5-(2,5-dimethoxy-N-methylanilino)pentan-2-one
CID 115236316

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid?
The IUPAC name of 3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid (CID 82318414) is 3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid.
What is the SMILES notation for 3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid?
The canonical SMILES for 3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid is COc1ccc(OC)c(N(CC#N)CCC(=O)O)c1.
What is the InChIKey of 3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid?
The InChIKey is KKTAXPWRXAUWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-18-10-3-4-12(19-2)11(9-10)15(8-6-14)7-5-13(16)17/h3-4,9H,5,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid?
3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid is sourced from PubChem (CID 82318414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).