bis((2Z)-but-2-enedioic acid); N-{2-[(5-aminopentyl)(methyl)amino]ethyl}-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

• ChemBase ID: 160390
• Molecular Formular: C29H40N4O9
• Molecular Mass: 588.6493
• Monoisotopic Mass: 588.27952888
• SMILES: c1ccnc(c1)N(Cc1ccc(cc1)OC)CCN(CCCCCN)C.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O.NCCCCCN(CCN(c1ccccn1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C21H32N4O.2C4H4O4/c1-24(15-7-3-5-13-22)16-17-25(21-8-4-6-14-23-21)18-19-9-11-20(26-2)12-10-19;2*5-3(6)1-2-4(7)8/h4,6,8-12,14H,3,5,7,13,15-18,22H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
• InChIKey: KDBJNMCXJWHCNL-SPIKMXEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2Z)-but-2-enedioic acid); N-{2-[(5-aminopentyl)(methyl)amino]ethyl}-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
• IUPAC Traditional name: N-{2-[(5-aminopentyl)(methyl)amino]ethyl}-N-[(4-methoxyphenyl)methyl]pyridin-2-amine; bis(maleic acid)
• Synonyms: N-[2-[[(4-Methoxyphenyl)methyl]-2-pyridinylamino]ethyl]-N-methyl-1,5-pentanediamine (2Z)-2-Butenedioate; N'-(5-Aminopentyl)-N-(4-methoxybenzyl)-N'-methyl-N-2-pyridinyl-1,2-ethanediamine, Dimaleate Salt

Database IDs

• CAS Number: 109912-42-7
• PubChem SID: 162254525
• PubChem CID: 71313331

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2960315
• LogD (pH = 7.4): -1.2374591
• Log P: 3.2684283
• Molar Refractivity: 109.7989 cm^3
• Polarizability: 42.33469 Å^3
• Polar Surface Area: 54.62 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 112-114°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A620125

A synthetic intermediate.

REFERENCES

• Blakemore, R., et al.: Eur. J. Med. Chem., 22, 91 (1987)