N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide

C36H46N6O2 — CID 11707002

About N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide

N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide (PubChem CID 11707002) has the molecular formula C36H46N6O2 and a molecular weight of 594.80 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide
• PubChem CID: 11707002
• Molecular Formula: C36H46N6O2
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.37
• IUPAC Name: N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide
• SMILES: CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)N6CCCCCC6)cc5)CC4)cccc3[nH]2)cc1
• InChI: InChI=1S/C36H46N6O2/c1-36(2,3)28-13-11-27(12-14-28)34-38-31-9-8-10-32(33(31)39-34)41-23-21-40(22-24-41)25-26-44-30-17-15-29(16-18-30)37-35(43)42-19-6-4-5-7-20-42/h8-18H,4-7,19-26H2,1-3H3,(H,37,43)(H,38,39)
• InChIKey: IOQGVXLNKISIGF-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 76.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide?

The IUPAC name of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide (CID 11707002) is N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide.

What is the SMILES notation for N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide?

The canonical SMILES for N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide is CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)N6CCCCCC6)cc5)CC4)cccc3[nH]2)cc1.

What is the InChIKey of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide?

The InChIKey is IOQGVXLNKISIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O2/c1-36(2,3)28-13-11-27(12-14-28)34-38-31-9-8-10-32(33(31)39-34)41-23-21-40(22-24-41)25-26-44-30-17-15-29(16-18-30)37-35(43)42-19-6-4-5-7-20-42/h8-18H,4-7,19-26H2,1-3H3,(H,37,43)(H,38,39).

What are the key properties of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide?

N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide has a molecular weight of 594.80 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 11707002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).