1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone

C17H23ClN4O — CID 134696462

IUPAC1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone
SMILESCN(CC(=O)N1CCCCCC1)Cc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C17H23ClN4O/c1-21(12-17(23)22-8-4-2-3-5-9-22)11-16-19-14-7-6-13(18)10-15(14)20-16/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,19,20)
InChIKeyHONBWOLURXSNHR-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.05
Rot. Bonds4

About 1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone

1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone (PubChem CID 134696462) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone
PubChem CID134696462
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone
SMILESCN(CC(=O)N1CCCCCC1)Cc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C17H23ClN4O/c1-21(12-17(23)22-8-4-2-3-5-9-22)11-16-19-14-7-6-13(18)10-15(14)20-16/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,19,20)
InChIKeyHONBWOLURXSNHR-UHFFFAOYSA-N
XLogP3.05
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(2-piperidin-1-ylpyrimidin-5-yl)methanamine
CID 77081615
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CID 57361833
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methylbutan-1-amine
CID 82335889
2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
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N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-4-piperidin-1-ylbutanamide
CID 72932463
1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 6501370
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide
CID 124752699
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methylethanesulfonamide
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3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid
CID 118782007
6-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrazine-2-carboxylic acid
CID 134703059
3-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]-N-(2,5-difluorophenyl)propanamide
CID 91829665
2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone
CID 56897498

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone (CID 134696462) is 1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone is CN(CC(=O)N1CCCCCC1)Cc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone?
The InChIKey is HONBWOLURXSNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-21(12-17(23)22-8-4-2-3-5-9-22)11-16-19-14-7-6-13(18)10-15(14)20-16/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,19,20).
What are the key properties of 1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone?
1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone has a molecular weight of 334.85 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone is sourced from PubChem (CID 134696462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).