1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole

C30H36N2O2 — CID 70696453

About 1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole

1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole (PubChem CID 70696453) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole.

Molecular Properties

• Compound Name: 1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
• PubChem CID: 70696453
• Molecular Formula: C30H36N2O2
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.28
• IUPAC Name: 1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
• SMILES: CCOc1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1OCC
• InChI: InChI=1S/C30H36N2O2/c1-6-33-28-17-14-24(19-29(28)34-7-2)20-32-27-11-9-8-10-26(27)31-30(32)22(5)25-15-12-23(13-16-25)18-21(3)4/h8-17,19,21-22H,6-7,18,20H2,1-5H3
• InChIKey: ZNZGLMGOPKXKKJ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?

The IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole (CID 70696453) is 1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole.

What is the SMILES notation for 1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?

The canonical SMILES for 1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole is CCOc1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1OCC.

What is the InChIKey of 1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?

The InChIKey is ZNZGLMGOPKXKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-6-33-28-17-14-24(19-29(28)34-7-2)20-32-27-11-9-8-10-26(27)31-30(32)22(5)25-15-12-23(13-16-25)18-21(3)4/h8-17,19,21-22H,6-7,18,20H2,1-5H3.

What are the key properties of 1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?

1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole has a molecular weight of 456.63 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole is sourced from PubChem (CID 70696453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).