1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole

C35H44N4O4 — CID 70258191

IUPAC1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccc(OCCN4CCC(N5CCCCC5)CC4)cc3n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C35H44N4O4/c1-40-32-22-27(23-33(41-2)34(32)42-3)35-36-30-13-12-29(24-31(30)39(35)25-26-10-6-4-7-11-26)43-21-20-37-18-14-28(15-19-37)38-16-8-5-9-17-38/h4,6-7,10-13,22-24,28H,5,8-9,14-21,25H2,1-3H3
InChIKeyOGJSMLCQCAFSQX-UHFFFAOYSA-N
MW584.76 g/mol
LogP6.11
Rot. Bonds11

About 1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole

1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole (PubChem CID 70258191) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is 1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole.

Molecular Properties

Compound Name1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole
PubChem CID70258191
Molecular FormulaC35H44N4O4
Molecular Weight584.76 g/mol
Exact Mass584.34
IUPAC Name1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccc(OCCN4CCC(N5CCCCC5)CC4)cc3n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C35H44N4O4/c1-40-32-22-27(23-33(41-2)34(32)42-3)35-36-30-13-12-29(24-31(30)39(35)25-26-10-6-4-7-11-26)43-21-20-37-18-14-28(15-19-37)38-16-8-5-9-17-38/h4,6-7,10-13,22-24,28H,5,8-9,14-21,25H2,1-3H3
InChIKeyOGJSMLCQCAFSQX-UHFFFAOYSA-N
XLogP6.11
TPSA61.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The IUPAC name of 1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole (CID 70258191) is 1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole.
What is the SMILES notation for 1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The canonical SMILES for 1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole is COc1cc(-c2nc3ccc(OCCN4CCC(N5CCCCC5)CC4)cc3n2Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The InChIKey is OGJSMLCQCAFSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-40-32-22-27(23-33(41-2)34(32)42-3)35-36-30-13-12-29(24-31(30)39(35)25-26-10-6-4-7-11-26)43-21-20-37-18-14-28(15-19-37)38-16-8-5-9-17-38/h4,6-7,10-13,22-24,28H,5,8-9,14-21,25H2,1-3H3.
What are the key properties of 1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole has a molecular weight of 584.76 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole is sourced from PubChem (CID 70258191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).