1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one

C17H23N3O — CID 6501370

IUPAC1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one
SMILESCc1ccc2nc(CCC(=O)N3CCCCCC3)[nH]c2c1
InChIInChI=1S/C17H23N3O/c1-13-6-7-14-15(12-13)19-16(18-14)8-9-17(21)20-10-4-2-3-5-11-20/h6-7,12H,2-5,8-11H2,1H3,(H,18,19)
InChIKeyWNNSRWJWNAZNML-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.21
Rot. Bonds3

About 1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one

1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one (PubChem CID 6501370) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one
PubChem CID6501370
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one
SMILESCc1ccc2nc(CCC(=O)N3CCCCCC3)[nH]c2c1
InChIInChI=1S/C17H23N3O/c1-13-6-7-14-15(12-13)19-16(18-14)8-9-17(21)20-10-4-2-3-5-11-20/h6-7,12H,2-5,8-11H2,1H3,(H,18,19)
InChIKeyWNNSRWJWNAZNML-UHFFFAOYSA-N
XLogP3.21
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one (CID 6501370) is 1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one is Cc1ccc2nc(CCC(=O)N3CCCCCC3)[nH]c2c1.
What is the InChIKey of 1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one?
The InChIKey is WNNSRWJWNAZNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-6-7-14-15(12-13)19-16(18-14)8-9-17(21)20-10-4-2-3-5-11-20/h6-7,12H,2-5,8-11H2,1H3,(H,18,19).
What are the key properties of 1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one?
1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one has a molecular weight of 285.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 6501370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).