methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate

C21H23N3O2 — CID 59172140

IUPACmethyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIInChI=1S/C21H23N3O2/c1-26-21(25)17-10-8-16(9-11-17)14-24-19-7-3-2-6-18(19)22-20(24)15-23-12-4-5-13-23/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeyLJQCSMZSSCFWNU-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.47
Rot. Bonds5

About methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate

methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate (PubChem CID 59172140) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
PubChem CID59172140
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namemethyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIInChI=1S/C21H23N3O2/c1-26-21(25)17-10-8-16(9-11-17)14-24-19-7-3-2-6-18(19)22-20(24)15-23-12-4-5-13-23/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeyLJQCSMZSSCFWNU-UHFFFAOYSA-N
XLogP3.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18884998
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydroiodide
CID 134350366
2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18885373
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 124805025
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid
CID 155011240
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid
CID 162312765
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid
CID 656650
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 124804980
ethyl 1-[(1-benzylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084341

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate (CID 59172140) is methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.
What is the InChIKey of methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate?
The InChIKey is LJQCSMZSSCFWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-26-21(25)17-10-8-16(9-11-17)14-24-19-7-3-2-6-18(19)22-20(24)15-23-12-4-5-13-23/h2-3,6-11H,4-5,12-15H2,1H3.
What are the key properties of methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate?
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate has a molecular weight of 349.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 59172140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).