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

C32H39N5O3 — CID 91263302

IUPACtert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate
SMILESCCc1cccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)OC(C)(C)C)cc5)CC4)cccc3[nH]2)c1
InChIInChI=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)
InChIKeyFKZKMJPKALWDME-UHFFFAOYSA-N
MW541.70 g/mol
LogP6.34
Rot. Bonds8

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 Nametert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate
PubChem CID91263302
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Nametert-butyl N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamate
SMILESCCc1cccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)OC(C)(C)C)cc5)CC4)cccc3[nH]2)c1
InChIInChI=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)
InChIKeyFKZKMJPKALWDME-UHFFFAOYSA-N
XLogP6.34
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).