5-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-N,N,1-trimethyl-1H-pyrrole-3-carboxamide dihydrochloride

• ChemBase ID: 222901
• Molecular Formular: C17H23Cl2N5O2
• Molecular Mass: 400.30282
• Monoisotopic Mass: 399.12288036
• SMILES: c1(c2nc3c(n2C)ccc(c3)N)c(c(cn1C)C(=O)N(C)C)OC.Cl.Cl
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)N)C)C(=O)N(C)C.Cl.Cl
• InChI: InChI=1S/C17H21N5O2.2ClH/c1-20(2)17(23)11-9-21(3)14(15(11)24-5)16-19-12-8-10(18)6-7-13(12)22(16)4;;/h6-9H,18H2,1-5H3;2*1H
• InChIKey: FXGPAUHLPSBALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-N,N,1-trimethyl-1H-pyrrole-3-carboxamide dihydrochloride
• IUPAC Traditional name: 5-(5-amino-1-methyl-1,3-benzodiazol-2-yl)-4-methoxy-N,N,1-trimethylpyrrole-3-carboxamide dihydrochloride

Database IDs

• PubChem SID: 164278811
• PubChem CID: 52994284

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49997687
• LogD (pH = 7.4): 1.0281187
• Log P: 1.0429069
• Molar Refractivity: 104.5352 cm^3
• Polarizability: 36.30431 Å^3
• Polar Surface Area: 78.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds