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

C27H34ClN3O4 — CID 155011240

IUPAC1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid
SMILESClc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.O=C(O)CCCCCCC(=O)O
InChIInChI=1S/C19H20ClN3.C8H14O4/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;9-7(10)5-3-1-2-4-6-8(11)12/h1-2,5-10H,3-4,11-14H2;1-6H2,(H,9,10)(H,11,12)
InChIKeyQBCOOSNTKLXQKT-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.83
Rot. Bonds11

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

1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid (PubChem CID 155011240) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid
PubChem CID155011240
Molecular FormulaC27H34ClN3O4
Molecular Weight500.04 g/mol
Exact Mass499.22
IUPAC Name1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid
SMILESClc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.O=C(O)CCCCCCC(=O)O
InChIInChI=1S/C19H20ClN3.C8H14O4/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;9-7(10)5-3-1-2-4-6-8(11)12/h1-2,5-10H,3-4,11-14H2;1-6H2,(H,9,10)(H,11,12)
InChIKeyQBCOOSNTKLXQKT-UHFFFAOYSA-N
XLogP5.83
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;undecanoic acid
CID 656650
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydroiodide
CID 134350366
1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
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
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid
CID 162312765
2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18885373
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-ethyl-N-methylpiperidine-4-carboxamide
CID 124801929
1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18884998
N-butyl-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 124818216

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid (CID 155011240) is 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid is Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.O=C(O)CCCCCCC(=O)O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid?
The InChIKey is QBCOOSNTKLXQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3.C8H14O4/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;9-7(10)5-3-1-2-4-6-8(11)12/h1-2,5-10H,3-4,11-14H2;1-6H2,(H,9,10)(H,11,12).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid?
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid has a molecular weight of 500.04 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid is sourced from PubChem (CID 155011240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).