ethyl 3-{1-[3-amino-4-(methylamino)phenyl]-N-(pyridin-2-yl)formamido}propanoate

• ChemBase ID: 287614
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: O=C(OCC)CCN(c1ncccc1)C(=O)c1ccc(NC)c(N)c1
• Canonical SMILES: CCOC(=O)CCN(C(=O)c1ccc(c(c1)N)NC)c1ccccn1
• InChI: InChI=1S/C18H22N4O3/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13/h4-8,10,12,20H,3,9,11,19H2,1-2H3
• InChIKey: PCPATNZTKBOKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{1-[3-amino-4-(methylamino)phenyl]-N-(pyridin-2-yl)formamido}propanoate
• IUPAC Traditional name: ethyl 3-{1-[3-amino-4-(methylamino)phenyl]-N-(pyridin-2-yl)formamido}propanoate
• Synonyms: Ethyl 3-(3-amino-4-(methylamino)-N-(pyridin-2-yl)benzamido)propanoate; 3-[(3-AMINO-4-METHYLAMINO-BENZOYL)-PYRIDIN-2-YL-AMINO]-PROPIONIC ACID ETHYL ESTER

Database IDs

• CAS Number: 212322-56-0
• PubChem SID: 180673145
• PubChem CID: 11982993

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1626132
• LogD (pH = 7.4): 1.1674697
• Log P: 1.167532
• Molar Refractivity: 98.0599 cm^3
• Polarizability: 36.147495 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%