4-ethoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanamido)-1H-1,3-benzodiazol-2-yl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 222820
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CC(C)C)c(c(cn1C)C(=O)NC)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C)C(=O)NC
• InChI: InChI=1S/C22H29N5O3/c1-7-30-20-15(22(29)23-4)12-26(5)19(20)21-25-16-11-14(8-9-17(16)27(21)6)24-18(28)10-13(2)3/h8-9,11-13H,7,10H2,1-6H3,(H,23,29)(H,24,28)
• InChIKey: IKAOOFPDFTUVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanamido)-1H-1,3-benzodiazol-2-yl]-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 4-ethoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanamido)-1,3-benzodiazol-2-yl]pyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278730
• PubChem CID: 45490499

CALCULATED PROPERTIES

• Acid pKa: 13.166681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6390152
• LogD (pH = 7.4): 2.6743271
• Log P: 2.6747987
• Molar Refractivity: 128.3262 cm^3
• Polarizability: 45.57548 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds