3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde

C20H22N4O — CID 89494067

IUPAC3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde
SMILESCN1CCN(Cc2cccc(-n3cnc4ccc(C=O)cc43)c2)CC1
InChIInChI=1S/C20H22N4O/c1-22-7-9-23(10-8-22)13-16-3-2-4-18(11-16)24-15-21-19-6-5-17(14-25)12-20(19)24/h2-6,11-12,14-15H,7-10,13H2,1H3
InChIKeyUSBFMINENTZZIU-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.59
Rot. Bonds4

About 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde

3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde (PubChem CID 89494067) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde
PubChem CID89494067
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde
SMILESCN1CCN(Cc2cccc(-n3cnc4ccc(C=O)cc43)c2)CC1
InChIInChI=1S/C20H22N4O/c1-22-7-9-23(10-8-22)13-16-3-2-4-18(11-16)24-15-21-19-6-5-17(14-25)12-20(19)24/h2-6,11-12,14-15H,7-10,13H2,1H3
InChIKeyUSBFMINENTZZIU-UHFFFAOYSA-N
XLogP2.59
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde?
The IUPAC name of 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde (CID 89494067) is 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde.
What is the SMILES notation for 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde?
The canonical SMILES for 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde is CN1CCN(Cc2cccc(-n3cnc4ccc(C=O)cc43)c2)CC1.
What is the InChIKey of 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde?
The InChIKey is USBFMINENTZZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-22-7-9-23(10-8-22)13-16-3-2-4-18(11-16)24-15-21-19-6-5-17(14-25)12-20(19)24/h2-6,11-12,14-15H,7-10,13H2,1H3.
What are the key properties of 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde?
3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde has a molecular weight of 334.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 89494067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).