1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole

C29H33N3O4 — CID 19353930

IUPAC1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccc(OCCN4CCCC4)cc3n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H33N3O4/c1-33-26-17-22(18-27(34-2)28(26)35-3)29-30-24-12-11-23(36-16-15-31-13-7-8-14-31)19-25(24)32(29)20-21-9-5-4-6-10-21/h4-6,9-12,17-19H,7-8,13-16,20H2,1-3H3
InChIKeyFYKPXXNFUGQJLP-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.25
Rot. Bonds10

About 1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole

1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole (PubChem CID 19353930) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole.

Molecular Properties

Compound Name1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole
PubChem CID19353930
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccc(OCCN4CCCC4)cc3n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H33N3O4/c1-33-26-17-22(18-27(34-2)28(26)35-3)29-30-24-12-11-23(36-16-15-31-13-7-8-14-31)19-25(24)32(29)20-21-9-5-4-6-10-21/h4-6,9-12,17-19H,7-8,13-16,20H2,1-3H3
InChIKeyFYKPXXNFUGQJLP-UHFFFAOYSA-N
XLogP5.25
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-6-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 70258191
3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-ol;hydrochloride
CID 19353933
2-[3-benzyl-2-(3,5-diphenylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylethanamine
CID 102328531
1-benzyl-2-(4-methoxyphenyl)-6-methylbenzimidazole
CID 45104451
6-(2-piperidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-[3,4,5-tris(fluoromethyl)phenyl]benzimidazole
CID 151301928
1-[(3-fluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 20930588
N-[2-[3-benzyl-2-(3-methylphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine
CID 19354031
7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 70797039
1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole
CID 59699119
N,N-dibenzyl-2-[3-benzyl-2-(3-methylphenyl)benzimidazol-5-yl]oxyethanamine
CID 19353943
1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 17001619
1-benzyl-6-methoxy-2-(2-methylphenyl)benzimidazole
CID 134083766

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The IUPAC name of 1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole (CID 19353930) is 1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole.
What is the SMILES notation for 1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The canonical SMILES for 1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole is COc1cc(-c2nc3ccc(OCCN4CCCC4)cc3n2Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The InChIKey is FYKPXXNFUGQJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-33-26-17-22(18-27(34-2)28(26)35-3)29-30-24-12-11-23(36-16-15-31-13-7-8-14-31)19-25(24)32(29)20-21-9-5-4-6-10-21/h4-6,9-12,17-19H,7-8,13-16,20H2,1-3H3.
What are the key properties of 1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole?
1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole has a molecular weight of 487.60 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole is sourced from PubChem (CID 19353930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).