2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide

C27H30N6O2 — CID 23432959

IUPAC2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(-c3cnccc3OCCCN3CCN(Cc4ccccc4)CC3)nc12
InChIInChI=1S/C27H30N6O2/c28-26(34)21-8-4-9-23-25(21)31-27(30-23)22-18-29-11-10-24(22)35-17-5-12-32-13-15-33(16-14-32)19-20-6-2-1-3-7-20/h1-4,6-11,18H,5,12-17,19H2,(H2,28,34)(H,30,31)
InChIKeyVAYCOMBWSKRXLN-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.31
Rot. Bonds9

About 2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide

2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide (PubChem CID 23432959) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide
PubChem CID23432959
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(-c3cnccc3OCCCN3CCN(Cc4ccccc4)CC3)nc12
InChIInChI=1S/C27H30N6O2/c28-26(34)21-8-4-9-23-25(21)31-27(30-23)22-18-29-11-10-24(22)35-17-5-12-32-13-15-33(16-14-32)19-20-6-2-1-3-7-20/h1-4,6-11,18H,5,12-17,19H2,(H2,28,34)(H,30,31)
InChIKeyVAYCOMBWSKRXLN-UHFFFAOYSA-N
XLogP3.31
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide (CID 23432959) is 2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2[nH]c(-c3cnccc3OCCCN3CCN(Cc4ccccc4)CC3)nc12.
What is the InChIKey of 2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is VAYCOMBWSKRXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c28-26(34)21-8-4-9-23-25(21)31-27(30-23)22-18-29-11-10-24(22)35-17-5-12-32-13-15-33(16-14-32)19-20-6-2-1-3-7-20/h1-4,6-11,18H,5,12-17,19H2,(H2,28,34)(H,30,31).
What are the key properties of 2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-benzylpiperazin-1-yl)propoxy]-3-pyridinyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 23432959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).