2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide

C17H26N6O — CID 18428154

IUPAC2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide
SMILESCN(C)CCn1c(N2CCCNCC2)nc2c(C(N)=O)cccc21
InChIInChI=1S/C17H26N6O/c1-21(2)11-12-23-14-6-3-5-13(16(18)24)15(14)20-17(23)22-9-4-7-19-8-10-22/h3,5-6,19H,4,7-12H2,1-2H3,(H2,18,24)
InChIKeyGSYMKGCMASUWDV-UHFFFAOYSA-N
MW330.44 g/mol
LogP0.50
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide

2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide (PubChem CID 18428154) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide
PubChem CID18428154
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide
SMILESCN(C)CCn1c(N2CCCNCC2)nc2c(C(N)=O)cccc21
InChIInChI=1S/C17H26N6O/c1-21(2)11-12-23-14-6-3-5-13(16(18)24)15(14)20-17(23)22-9-4-7-19-8-10-22/h3,5-6,19H,4,7-12H2,1-2H3,(H2,18,24)
InChIKeyGSYMKGCMASUWDV-UHFFFAOYSA-N
XLogP0.50
TPSA79.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide (CID 18428154) is 2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide is CN(C)CCn1c(N2CCCNCC2)nc2c(C(N)=O)cccc21.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide?
The InChIKey is GSYMKGCMASUWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-21(2)11-12-23-14-6-3-5-13(16(18)24)15(14)20-17(23)22-9-4-7-19-8-10-22/h3,5-6,19H,4,7-12H2,1-2H3,(H2,18,24).
What are the key properties of 2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide?
2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide has a molecular weight of 330.44 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-[2-(dimethylamino)ethyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 18428154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).