tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate

C32H39N5O3 — CID 91263302

About tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate

tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate (PubChem CID 91263302) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate
• PubChem CID: 91263302
• Molecular Formula: C32H39N5O3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.31
• IUPAC Name: tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate
• SMILES: CCc1cccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)OC(C)(C)C)cc5)CC4)cccc3[nH]2)c1
• InChI: InChI=1S/C32H39N5O3/c1-5-23-8-6-9-24(22-23)30-34-27-10-7-11-28(29(27)35-30)37-18-16-36(17-19-37)20-21-39-26-14-12-25(13-15-26)33-31(38)40-32(2,3)4/h6-15,22H,5,16-21H2,1-4H3,(H,33,38)(H,34,35)
• InChIKey: FKZKMJPKALWDME-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate (CID 91263302) is tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate is CCc1cccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)OC(C)(C)C)cc5)CC4)cccc3[nH]2)c1.

What is the InChIKey of tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate?

The InChIKey is FKZKMJPKALWDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-5-23-8-6-9-24(22-23)30-34-27-10-7-11-28(29(27)35-30)37-18-16-36(17-19-37)20-21-39-26-14-12-25(13-15-26)33-31(38)40-32(2,3)4/h6-15,22H,5,16-21H2,1-4H3,(H,33,38)(H,34,35).

What are the key properties of tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate?

tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate has a molecular weight of 541.70 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate is sourced from PubChem (CID 91263302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).