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

C34H42N6O3 — CID 11649987

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

N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]morpholine-4-carboxamide (PubChem CID 11649987) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]morpholine-4-carboxamide
• PubChem CID: 11649987
• Molecular Formula: C34H42N6O3
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.33
• IUPAC Name: N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]morpholine-4-carboxamide
• SMILES: CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)N6CCOCC6)cc5)CC4)cccc3[nH]2)cc1
• InChI: InChI=1S/C34H42N6O3/c1-34(2,3)26-9-7-25(8-10-26)32-36-29-5-4-6-30(31(29)37-32)39-17-15-38(16-18-39)19-24-43-28-13-11-27(12-14-28)35-33(41)40-20-22-42-23-21-40/h4-14H,15-24H2,1-3H3,(H,35,41)(H,36,37)
• InChIKey: QDXAABMEDPBUFR-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 85.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]morpholine-4-carboxamide?

The IUPAC name of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]morpholine-4-carboxamide (CID 11649987) is N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]morpholine-4-carboxamide.

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

The canonical SMILES for N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]morpholine-4-carboxamide is CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)N6CCOCC6)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]morpholine-4-carboxamide?

The InChIKey is QDXAABMEDPBUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O3/c1-34(2,3)26-9-7-25(8-10-26)32-36-29-5-4-6-30(31(29)37-32)39-17-15-38(16-18-39)19-24-43-28-13-11-27(12-14-28)35-33(41)40-20-22-42-23-21-40/h4-14H,15-24H2,1-3H3,(H,35,41)(H,36,37).

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

N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]morpholine-4-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]morpholine-4-carboxamide is sourced from PubChem (CID 11649987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).