3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone

C16H21N3O — CID 65282069

IUPAC3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C16H21N3O/c1-16(2)6-3-8-19(9-7-16)15(20)12-4-5-13-14(10-12)18-11-17-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyOOOAKCHDOHPAPJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.22
Rot. Bonds1

About 3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone

3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 65282069) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
PubChem CID65282069
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C16H21N3O/c1-16(2)6-3-8-19(9-7-16)15(20)12-4-5-13-14(10-12)18-11-17-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyOOOAKCHDOHPAPJ-UHFFFAOYSA-N
XLogP3.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
CID 110098126
[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40704929
(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
3H-benzimidazol-5-yl-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586479
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43582193
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid
CID 154914499

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of 3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone (CID 65282069) is 3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is OOOAKCHDOHPAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2)6-3-8-19(9-7-16)15(20)12-4-5-13-14(10-12)18-11-17-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,18).
What are the key properties of 3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone?
3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 271.36 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 65282069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).