2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide

C20H28N6O — CID 68952087

IUPAC2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide
SMILESCN1CCN(CCN2CC3CC2(c2nc4c(C(N)=O)cccc4[nH]2)C3)CC1
InChIInChI=1S/C20H28N6O/c1-24-5-7-25(8-6-24)9-10-26-13-14-11-20(26,12-14)19-22-16-4-2-3-15(18(21)27)17(16)23-19/h2-4,14H,5-13H2,1H3,(H2,21,27)(H,22,23)
InChIKeyPZQXKHFVZYNONA-UHFFFAOYSA-N
MW368.49 g/mol
LogP0.83
Rot. Bonds5

About 2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide

2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 68952087) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide
PubChem CID68952087
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide
SMILESCN1CCN(CCN2CC3CC2(c2nc4c(C(N)=O)cccc4[nH]2)C3)CC1
InChIInChI=1S/C20H28N6O/c1-24-5-7-25(8-6-24)9-10-26-13-14-11-20(26,12-14)19-22-16-4-2-3-15(18(21)27)17(16)23-19/h2-4,14H,5-13H2,1H3,(H2,21,27)(H,22,23)
InChIKeyPZQXKHFVZYNONA-UHFFFAOYSA-N
XLogP0.83
TPSA81.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide (CID 68952087) is 2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide is CN1CCN(CCN2CC3CC2(c2nc4c(C(N)=O)cccc4[nH]2)C3)CC1.
What is the InChIKey of 2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is PZQXKHFVZYNONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-24-5-7-25(8-6-24)9-10-26-13-14-11-20(26,12-14)19-22-16-4-2-3-15(18(21)27)17(16)23-19/h2-4,14H,5-13H2,1H3,(H2,21,27)(H,22,23).
What are the key properties of 2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide?
2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-2-azabicyclo[2.1.1]hexan-1-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 68952087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).