N-(3-hydroxyphenyl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

• ChemBase ID: 224110
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C(=O)(C(=O)NC[C@H]1C2N(CCC1)CCCC2)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)NC(=O)C(=O)NC[C@@H]1CCCN2C1CCCC2
• InChI: InChI=1S/C18H25N3O3/c22-15-7-3-6-14(11-15)20-18(24)17(23)19-12-13-5-4-10-21-9-2-1-8-16(13)21/h3,6-7,11,13,16,22H,1-2,4-5,8-10,12H2,(H,19,23)(H,20,24)/t13-,16?/m0/s1
• InChIKey: DOMSQBWWIOQTAW-KNVGNIICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyphenyl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide
• IUPAC Traditional name: N-(3-hydroxyphenyl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

Database IDs

• PubChem SID: 164280020
• PubChem CID: 51052098

CALCULATED PROPERTIES

• Acid pKa: 9.031366
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6513888
• LogD (pH = 7.4): -0.34054768
• Log P: 0.927877
• Molar Refractivity: 93.3982 cm^3
• Polarizability: 35.514732 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds