1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea

C34H42N6O2 — CID 69469077

IUPAC1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)NC6CCCCC6)cc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C34H42N6O2/c1-2-25-11-13-26(14-12-25)33-37-30-9-6-10-31(32(30)38-33)40-21-19-39(20-22-40)23-24-42-29-17-15-28(16-18-29)36-34(41)35-27-7-4-3-5-8-27/h6,9-18,27H,2-5,7-8,19-24H2,1H3,(H,37,38)(H2,35,36,41)
InChIKeyUUJRSSRIOCMVCJ-UHFFFAOYSA-N
MW566.75 g/mol
LogP6.45
Rot. Bonds9

About 1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea

1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea (PubChem CID 69469077) has the molecular formula C34H42N6O2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
PubChem CID69469077
Molecular FormulaC34H42N6O2
Molecular Weight566.75 g/mol
Exact Mass566.34
IUPAC Name1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)NC6CCCCC6)cc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C34H42N6O2/c1-2-25-11-13-26(14-12-25)33-37-30-9-6-10-31(32(30)38-33)40-21-19-39(20-22-40)23-24-42-29-17-15-28(16-18-29)36-34(41)35-27-7-4-3-5-8-27/h6,9-18,27H,2-5,7-8,19-24H2,1H3,(H,37,38)(H2,35,36,41)
InChIKeyUUJRSSRIOCMVCJ-UHFFFAOYSA-N
XLogP6.45
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea (CID 69469077) is 1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea is CCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)NC6CCCCC6)cc5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?
The InChIKey is UUJRSSRIOCMVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O2/c1-2-25-11-13-26(14-12-25)33-37-30-9-6-10-31(32(30)38-33)40-21-19-39(20-22-40)23-24-42-29-17-15-28(16-18-29)36-34(41)35-27-7-4-3-5-8-27/h6,9-18,27H,2-5,7-8,19-24H2,1H3,(H,37,38)(H2,35,36,41).
What are the key properties of 1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?
1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea has a molecular weight of 566.75 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea is sourced from PubChem (CID 69469077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).