4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide

C25H25N5O — CID 142651420

IUPAC4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide
SMILESNC(=O)C1(c2ccc(N3CCNCC3Cc3ccccc3)cc2)C=CC=C2N=CN=C21
InChIInChI=1S/C25H25N5O/c26-24(31)25(12-4-7-22-23(25)29-17-28-22)19-8-10-20(11-9-19)30-14-13-27-16-21(30)15-18-5-2-1-3-6-18/h1-12,17,21,27H,13-16H2,(H2,26,31)
InChIKeyFKDTVJACTMKFAD-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.37
Rot. Bonds5

About 4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide

4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide (PubChem CID 142651420) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide
PubChem CID142651420
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide
SMILESNC(=O)C1(c2ccc(N3CCNCC3Cc3ccccc3)cc2)C=CC=C2N=CN=C21
InChIInChI=1S/C25H25N5O/c26-24(31)25(12-4-7-22-23(25)29-17-28-22)19-8-10-20(11-9-19)30-14-13-27-16-21(30)15-18-5-2-1-3-6-18/h1-12,17,21,27H,13-16H2,(H2,26,31)
InChIKeyFKDTVJACTMKFAD-UHFFFAOYSA-N
XLogP2.37
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide?
The IUPAC name of 4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide (CID 142651420) is 4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide?
The canonical SMILES for 4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide is NC(=O)C1(c2ccc(N3CCNCC3Cc3ccccc3)cc2)C=CC=C2N=CN=C21.
What is the InChIKey of 4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide?
The InChIKey is FKDTVJACTMKFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c26-24(31)25(12-4-7-22-23(25)29-17-28-22)19-8-10-20(11-9-19)30-14-13-27-16-21(30)15-18-5-2-1-3-6-18/h1-12,17,21,27H,13-16H2,(H2,26,31).
What are the key properties of 4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide?
4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzylpiperazin-1-yl)phenyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 142651420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).