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

C31H29N5O — CID 68701768

IUPAC2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(-c3ccc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)nc12
InChIInChI=1S/C31H29N5O/c32-30(37)26-12-7-13-27-28(26)34-31(33-27)24-14-16-25(17-15-24)35-18-20-36(21-19-35)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-17,29H,18-21H2,(H2,32,37)(H,33,34)
InChIKeyGKRQOVWPJVBHTD-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.24
Rot. Bonds6

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

2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 68701768) has the molecular formula C31H29N5O and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID68701768
Molecular FormulaC31H29N5O
Molecular Weight487.61 g/mol
Exact Mass487.24
IUPAC Name2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(-c3ccc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)nc12
InChIInChI=1S/C31H29N5O/c32-30(37)26-12-7-13-27-28(26)34-31(33-27)24-14-16-25(17-15-24)35-18-20-36(21-19-35)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-17,29H,18-21H2,(H2,32,37)(H,33,34)
InChIKeyGKRQOVWPJVBHTD-UHFFFAOYSA-N
XLogP5.24
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide (CID 68701768) is 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2[nH]c(-c3ccc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)nc12.
What is the InChIKey of 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is GKRQOVWPJVBHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O/c32-30(37)26-12-7-13-27-28(26)34-31(33-27)24-14-16-25(17-15-24)35-18-20-36(21-19-35)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-17,29H,18-21H2,(H2,32,37)(H,33,34).
What are the key properties of 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide?
2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 68701768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).