1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid

C30H42ClN3O2 — CID 656650

IUPAC1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid
SMILESCCCCCCCCCCC(=O)O.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIInChI=1S/C19H20ClN3.C11H22O2/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;1-2-3-4-5-6-7-8-9-10-11(12)13/h1-2,5-10H,3-4,11-14H2;2-10H2,1H3,(H,12,13)
InChIKeyWVZNTANSGMGXOL-UHFFFAOYSA-N
MW512.14 g/mol
LogP7.94
Rot. Bonds13

About 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid

1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid (PubChem CID 656650) has the molecular formula C30H42ClN3O2 and a molecular weight of 512.14 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid
PubChem CID656650
Molecular FormulaC30H42ClN3O2
Molecular Weight512.14 g/mol
Exact Mass511.30
IUPAC Name1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid
SMILESCCCCCCCCCCC(=O)O.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIInChI=1S/C19H20ClN3.C11H22O2/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;1-2-3-4-5-6-7-8-9-10-11(12)13/h1-2,5-10H,3-4,11-14H2;2-10H2,1H3,(H,12,13)
InChIKeyWVZNTANSGMGXOL-UHFFFAOYSA-N
XLogP7.94
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.14
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid
CID 155011240
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydroiodide
CID 134350366
N-butyl-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 124818216
1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
1-[(4-chlorophenyl)methyl]-2-pentylbenzimidazole
CID 4627166
1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-ethyl-N-methylpiperidine-4-carboxamide
CID 124801929
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18885373
1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18884998
1-[(4-chlorophenyl)methyl]-2-[dideuterio(pyrrolidin-1-yl)methyl]benzimidazole
CID 46940214
N-[(4-chlorophenyl)methyl]-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxamide
CID 124782099
1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid
CID 162312765

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid (CID 656650) is 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid is CCCCCCCCCCC(=O)O.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid?
The InChIKey is WVZNTANSGMGXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3.C11H22O2/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;1-2-3-4-5-6-7-8-9-10-11(12)13/h1-2,5-10H,3-4,11-14H2;2-10H2,1H3,(H,12,13).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid?
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid has a molecular weight of 512.14 g/mol, XLogP of 7.94, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid is sourced from PubChem (CID 656650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).