1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea

C34H34Cl2N6O2 — CID 11621510

IUPAC1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)Nc6c(Cl)cccc6Cl)cc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C34H34Cl2N6O2/c1-2-23-9-11-24(12-10-23)33-38-29-7-4-8-30(32(29)39-33)42-19-17-41(18-20-42)21-22-44-26-15-13-25(14-16-26)37-34(43)40-31-27(35)5-3-6-28(31)36/h3-16H,2,17-22H2,1H3,(H,38,39)(H2,37,40,43)
InChIKeyLBPDYKPFGCLAMF-UHFFFAOYSA-N
MW629.59 g/mol
LogP7.94
Rot. Bonds9

About 1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea

1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea (PubChem CID 11621510) has the molecular formula C34H34Cl2N6O2 and a molecular weight of 629.59 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
PubChem CID11621510
Molecular FormulaC34H34Cl2N6O2
Molecular Weight629.59 g/mol
Exact Mass628.21
IUPAC Name1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)Nc6c(Cl)cccc6Cl)cc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C34H34Cl2N6O2/c1-2-23-9-11-24(12-10-23)33-38-29-7-4-8-30(32(29)39-33)42-19-17-41(18-20-42)21-22-44-26-15-13-25(14-16-26)37-34(43)40-31-27(35)5-3-6-28(31)36/h3-16H,2,17-22H2,1H3,(H,38,39)(H2,37,40,43)
InChIKeyLBPDYKPFGCLAMF-UHFFFAOYSA-N
XLogP7.94
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea (CID 11621510) is 1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea is CCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)Nc6c(Cl)cccc6Cl)cc5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?
The InChIKey is LBPDYKPFGCLAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2N6O2/c1-2-23-9-11-24(12-10-23)33-38-29-7-4-8-30(32(29)39-33)42-19-17-41(18-20-42)21-22-44-26-15-13-25(14-16-26)37-34(43)40-31-27(35)5-3-6-28(31)36/h3-16H,2,17-22H2,1H3,(H,38,39)(H2,37,40,43).
What are the key properties of 1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?
1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea has a molecular weight of 629.59 g/mol, XLogP of 7.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea is sourced from PubChem (CID 11621510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).