4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde

C20H22N4O — CID 90040131

IUPAC4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C20H22N4O/c25-16-23-12-10-22(11-13-23)15-20-21-18-8-4-5-9-19(18)24(20)14-17-6-2-1-3-7-17/h1-9,16H,10-15H2
InChIKeyZVDJNINYSXLDLJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.36
Rot. Bonds5

About 4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde

4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde (PubChem CID 90040131) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
PubChem CID90040131
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C20H22N4O/c25-16-23-12-10-22(11-13-23)15-20-21-18-8-4-5-9-19(18)24(20)14-17-6-2-1-3-7-17/h1-9,16H,10-15H2
InChIKeyZVDJNINYSXLDLJ-UHFFFAOYSA-N
XLogP2.36
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
1-benzyl-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]benzimidazole
CID 58780374
1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
CID 139721542
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydroiodide
CID 134350366
1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
CID 87065826
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18884998
1-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 59172151
1-[(4-fluorophenyl)methyl]-2-[(4-propylpiperazin-1-yl)methyl]benzimidazole
CID 54195084
ethyl 1-[(1-benzylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084341
1-benzyl-2-[3-(1-benzylbenzimidazol-2-yl)propyl]benzimidazole
CID 21369618
1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
CID 46940655

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde (CID 90040131) is 4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde is O=CN1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1.
What is the InChIKey of 4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde?
The InChIKey is ZVDJNINYSXLDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c25-16-23-12-10-22(11-13-23)15-20-21-18-8-4-5-9-19(18)24(20)14-17-6-2-1-3-7-17/h1-9,16H,10-15H2.
What are the key properties of 4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde?
4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde has a molecular weight of 334.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 90040131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).