N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide

C26H30N6O — CID 165422908

IUPACN-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cccn5C)[nH]c4c3)cc2)CC1
InChIInChI=1S/C26H30N6O/c1-30-14-16-32(17-15-30)13-11-19-5-8-21(9-6-19)27-26(33)20-7-10-22-23(18-20)29-25(28-22)24-4-3-12-31(24)2/h3-10,12,18H,11,13-17H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyLWTKHGGBNVLKDR-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.61
Rot. Bonds6

About N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide

N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 165422908) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide
PubChem CID165422908
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC NameN-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cccn5C)[nH]c4c3)cc2)CC1
InChIInChI=1S/C26H30N6O/c1-30-14-16-32(17-15-30)13-11-19-5-8-21(9-6-19)27-26(33)20-7-10-22-23(18-20)29-25(28-22)24-4-3-12-31(24)2/h3-10,12,18H,11,13-17H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyLWTKHGGBNVLKDR-UHFFFAOYSA-N
XLogP3.61
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide (CID 165422908) is N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide is CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cccn5C)[nH]c4c3)cc2)CC1.
What is the InChIKey of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is LWTKHGGBNVLKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-30-14-16-32(17-15-30)13-11-19-5-8-21(9-6-19)27-26(33)20-7-10-22-23(18-20)29-25(28-22)24-4-3-12-31(24)2/h3-10,12,18H,11,13-17H2,1-2H3,(H,27,33)(H,28,29).
What are the key properties of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide?
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 165422908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).