N-(2-{[(4-methoxyphenyl)methyl](pyridin-2-yl)amino}ethyl)formamide

• ChemBase ID: 169413
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(N(CCNC=O)Cc2ccc(cc2)OC)ncccc1
• Canonical SMILES: O=CNCCN(c1ccccn1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H19N3O2/c1-21-15-7-5-14(6-8-15)12-19(11-10-17-13-20)16-4-2-3-9-18-16/h2-9,13H,10-12H2,1H3,(H,17,20)
• InChIKey: XFUREOITKIFVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(4-methoxyphenyl)methyl](pyridin-2-yl)amino}ethyl)formamide
• IUPAC Traditional name: N-(2-{[(4-methoxyphenyl)methyl](pyridin-2-yl)amino}ethyl)formamide
• Synonyms: N-[2-[[(4-Methoxyphenyl)methyl]-2-pyridinylamino]ethyl]formamide; N'-Formyl-N-(4-methoxybenzyl)-N-(2-pyridinyl)-1,2-ethanediamine

Database IDs

• CAS Number: 109912-29-0
• PubChem SID: 162263545
• PubChem CID: 4112248

CALCULATED PROPERTIES

• Acid pKa: 15.565788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1551563
• LogD (pH = 7.4): 1.9592311
• Log P: 1.9980407
• Molar Refractivity: 82.6221 cm^3
• Polarizability: 31.250883 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - F700720

Iodobolpyramine derivative as ligand for detecting histamine H1 receptors.

REFERENCES

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