1-carbamimidamido-N-[2-(4-methoxyphenyl)ethyl]-N-methylmethanimidamide hydrochloride

• ChemBase ID: 191582
• Molecular Formular: C12H20ClN5O
• Molecular Mass: 285.7731
• Monoisotopic Mass: 285.13563797
• SMILES: C(=N)(NC(=N)N)N(CCc1ccc(cc1)OC)C.Cl
• Canonical SMILES: COc1ccc(cc1)CCN(C(=N)NC(=N)N)C.Cl
• InChI: InChI=1S/C12H19N5O.ClH/c1-17(12(15)16-11(13)14)8-7-9-3-5-10(18-2)6-4-9;/h3-6H,7-8H2,1-2H3,(H5,13,14,15,16);1H
• InChIKey: BAXWTDOYKNGHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-[2-(4-methoxyphenyl)ethyl]-N-methylmethanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-[2-(4-methoxyphenyl)ethyl]-N-methylmethanimidamide hydrochloride

Database IDs

• PubChem SID: 164247492
• PubChem CID: 52993722

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.8883445
• LogD (pH = 7.4): -3.587643
• Log P: 0.9370338
• Molar Refractivity: 92.4735 cm^3
• Polarizability: 26.84203 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds