1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole

C19H20ClN3 — CID 46940655

IUPAC1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
SMILES[2H]c1c([2H])c(Cn2c(CN3CC([2H])([2H])C([2H])([2H])C3)nc3ccccc32)c([2H])c([2H])c1Cl
InChIInChI=1S/C19H20ClN3/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/h1-2,5-10H,3-4,11-14H2/i3D2,4D2,7D,8D,9D,10D
InChIKeyCJXAEXPPLWQRFR-WTFFRHDBSA-N
MW333.89 g/mol
LogP4.33
Rot. Bonds4

About 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole

1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole (PubChem CID 46940655) has the molecular formula C19H20ClN3 and a molecular weight of 333.89 g/mol. Its IUPAC name is 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole.

Molecular Properties

Compound Name1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
PubChem CID46940655
Molecular FormulaC19H20ClN3
Molecular Weight333.89 g/mol
Exact Mass333.18
IUPAC Name1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
SMILES[2H]c1c([2H])c(Cn2c(CN3CC([2H])([2H])C([2H])([2H])C3)nc3ccccc32)c([2H])c([2H])c1Cl
InChIInChI=1S/C19H20ClN3/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/h1-2,5-10H,3-4,11-14H2/i3D2,4D2,7D,8D,9D,10D
InChIKeyCJXAEXPPLWQRFR-WTFFRHDBSA-N
XLogP4.33
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
CID 87065826
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydroiodide
CID 134350366
1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
CID 90040131
2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18885373
1-[(4-chlorophenyl)methyl]-2-[dideuterio(pyrrolidin-1-yl)methyl]benzimidazole
CID 46940214
1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18884998
2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 18885363
1-[(2-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90664622
1-benzyl-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]benzimidazole
CID 58780374
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid
CID 155011240

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole?
The IUPAC name of 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole (CID 46940655) is 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole.
What is the SMILES notation for 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole?
The canonical SMILES for 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole is [2H]c1c([2H])c(Cn2c(CN3CC([2H])([2H])C([2H])([2H])C3)nc3ccccc32)c([2H])c([2H])c1Cl.
What is the InChIKey of 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole?
The InChIKey is CJXAEXPPLWQRFR-WTFFRHDBSA-N. The full InChI is InChI=1S/C19H20ClN3/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/h1-2,5-10H,3-4,11-14H2/i3D2,4D2,7D,8D,9D,10D.
What are the key properties of 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole?
1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole has a molecular weight of 333.89 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole is sourced from PubChem (CID 46940655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).