1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole

C20H23N3 — CID 87065826

IUPAC1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
SMILES[2H]C1([2H])CN(Cc2nc3ccccc3n2Cc2ccc(C)cc2)CC1([2H])[2H]
InChIInChI=1S/C20H23N3/c1-16-8-10-17(11-9-16)14-23-19-7-3-2-6-18(19)21-20(23)15-22-12-4-5-13-22/h2-3,6-11H,4-5,12-15H2,1H3/i4D2,5D2
InChIKeyHZUBRLMRBRPZKN-CQOLUAMGSA-N
MW309.45 g/mol
LogP3.99
Rot. Bonds4

About 1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole

1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole (PubChem CID 87065826) has the molecular formula C20H23N3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
PubChem CID87065826
Molecular FormulaC20H23N3
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
SMILES[2H]C1([2H])CN(Cc2nc3ccccc3n2Cc2ccc(C)cc2)CC1([2H])[2H]
InChIInChI=1S/C20H23N3/c1-16-8-10-17(11-9-16)14-23-19-7-3-2-6-18(19)21-20(23)15-22-12-4-5-13-22/h2-3,6-11H,4-5,12-15H2,1H3/i4D2,5D2
InChIKeyHZUBRLMRBRPZKN-CQOLUAMGSA-N
XLogP3.99
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
CID 46940655
1-[(4-methylphenyl)methyl]-2-propylbenzimidazole
CID 884778
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
1-[(4-fluorophenyl)methyl]-2-[(4-propylpiperazin-1-yl)methyl]benzimidazole
CID 54195084
4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
CID 90040131
N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]formamide
CID 2986832
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
1-benzyl-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]benzimidazole
CID 58780374
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole?
The IUPAC name of 1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole (CID 87065826) is 1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole is [2H]C1([2H])CN(Cc2nc3ccccc3n2Cc2ccc(C)cc2)CC1([2H])[2H].
What is the InChIKey of 1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole?
The InChIKey is HZUBRLMRBRPZKN-CQOLUAMGSA-N. The full InChI is InChI=1S/C20H23N3/c1-16-8-10-17(11-9-16)14-23-19-7-3-2-6-18(19)21-20(23)15-22-12-4-5-13-22/h2-3,6-11H,4-5,12-15H2,1H3/i4D2,5D2.
What are the key properties of 1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole?
1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole has a molecular weight of 309.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole is sourced from PubChem (CID 87065826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).