1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide

C17H25N5O — CID 18428216

IUPAC1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide
SMILESCCCN1CCCN(c2nc3c(C(N)=O)cccc3n2C)CC1
InChIInChI=1S/C17H25N5O/c1-3-8-21-9-5-10-22(12-11-21)17-19-15-13(16(18)23)6-4-7-14(15)20(17)2/h4,6-7H,3,5,8-12H2,1-2H3,(H2,18,23)
InChIKeyBWUKXFAIIXEXRI-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.59
Rot. Bonds4

About 1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide

1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide (PubChem CID 18428216) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide
PubChem CID18428216
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide
SMILESCCCN1CCCN(c2nc3c(C(N)=O)cccc3n2C)CC1
InChIInChI=1S/C17H25N5O/c1-3-8-21-9-5-10-22(12-11-21)17-19-15-13(16(18)23)6-4-7-14(15)20(17)2/h4,6-7H,3,5,8-12H2,1-2H3,(H2,18,23)
InChIKeyBWUKXFAIIXEXRI-UHFFFAOYSA-N
XLogP1.59
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide?
The IUPAC name of 1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide (CID 18428216) is 1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide.
What is the SMILES notation for 1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide?
The canonical SMILES for 1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide is CCCN1CCCN(c2nc3c(C(N)=O)cccc3n2C)CC1.
What is the InChIKey of 1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide?
The InChIKey is BWUKXFAIIXEXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-3-8-21-9-5-10-22(12-11-21)17-19-15-13(16(18)23)6-4-7-14(15)20(17)2/h4,6-7H,3,5,8-12H2,1-2H3,(H2,18,23).
What are the key properties of 1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide?
1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide is sourced from PubChem (CID 18428216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).