N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide

C32H37N5O2 — CID 11678078

IUPACN-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)C6CCC6)cc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C32H37N5O2/c1-2-23-9-11-24(12-10-23)31-34-28-7-4-8-29(30(28)35-31)37-19-17-36(18-20-37)21-22-39-27-15-13-26(14-16-27)33-32(38)25-5-3-6-25/h4,7-16,25H,2-3,5-6,17-22H2,1H3,(H,33,38)(H,34,35)
InChIKeyKZTJCOQEZJHHPG-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.73
Rot. Bonds9

About N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide

N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide (PubChem CID 11678078) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide
PubChem CID11678078
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC NameN-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)C6CCC6)cc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C32H37N5O2/c1-2-23-9-11-24(12-10-23)31-34-28-7-4-8-29(30(28)35-31)37-19-17-36(18-20-37)21-22-39-27-15-13-26(14-16-27)33-32(38)25-5-3-6-25/h4,7-16,25H,2-3,5-6,17-22H2,1H3,(H,33,38)(H,34,35)
InChIKeyKZTJCOQEZJHHPG-UHFFFAOYSA-N
XLogP5.73
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide (CID 11678078) is N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide is CCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)C6CCC6)cc5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide?
The InChIKey is KZTJCOQEZJHHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-2-23-9-11-24(12-10-23)31-34-28-7-4-8-29(30(28)35-31)37-19-17-36(18-20-37)21-22-39-27-15-13-26(14-16-27)33-32(38)25-5-3-6-25/h4,7-16,25H,2-3,5-6,17-22H2,1H3,(H,33,38)(H,34,35).
What are the key properties of N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide?
N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide has a molecular weight of 523.68 g/mol, XLogP of 5.73, 9 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-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 11678078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).