azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone

C16H21N3O — CID 2928818

IUPACazepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone
SMILESCc1cc2ncn(C(=O)N3CCCCCC3)c2cc1C
InChIInChI=1S/C16H21N3O/c1-12-9-14-15(10-13(12)2)19(11-17-14)16(20)18-7-5-3-4-6-8-18/h9-11H,3-8H2,1-2H3
InChIKeyFVAUPYQDNPBLFP-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.50
Rot. Bonds

About azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone

azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone (PubChem CID 2928818) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone
PubChem CID2928818
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Nameazepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone
SMILESCc1cc2ncn(C(=O)N3CCCCCC3)c2cc1C
InChIInChI=1S/C16H21N3O/c1-12-9-14-15(10-13(12)2)19(11-17-14)16(20)18-7-5-3-4-6-8-18/h9-11H,3-8H2,1-2H3
InChIKeyFVAUPYQDNPBLFP-UHFFFAOYSA-N
XLogP3.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-Dimethylbenzimidazole
CID 675
5,6-dimethyl-1-((4-methylphenyl)methyl)-1H-1,3-benzodiazole
CID 962387
CID 321677
CID 321677
N-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propanamide
CID 658262
4-(1-phenyl-1H-1,3-benzodiazol-5-yl)-1-[3-(piperidin-1-yl)propyl]-1,2-dihydropyridin-2-one
CID 5329407
5-(1-phenyl-1H-1,3-benzodiazol-5-yl)-1-[3-(piperidin-1-yl)propyl]-1,2-dihydropyridin-2-one
CID 5329408
4-(1-phenyl-1H-1,3-benzodiazol-5-yl)-1-[2-(piperidin-1-yl)ethyl]-1,2-dihydropyridin-2-one
CID 5329409
5-(1-phenyl-1H-1,3-benzodiazol-5-yl)-1-[2-(piperidin-1-yl)ethyl]-1,2-dihydropyridin-2-one
CID 5329410
4-(1-phenyl-1H-1,3-benzodiazol-5-yl)-1-[3-(piperidin-1-yl)propyl]-1,2-dihydropyrimidin-2-one
CID 5329411
3-ethyl-1-[6-methyl-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 21365990
7-Methyl-5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 9815746
7-(2-Methylpropyl)-5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 9834889

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone?
The IUPAC name of azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone (CID 2928818) is azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone.
What is the SMILES notation for azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone?
The canonical SMILES for azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone is Cc1cc2ncn(C(=O)N3CCCCCC3)c2cc1C.
What is the InChIKey of azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone?
The InChIKey is FVAUPYQDNPBLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-9-14-15(10-13(12)2)19(11-17-14)16(20)18-7-5-3-4-6-8-18/h9-11H,3-8H2,1-2H3.
What are the key properties of azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone?
azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone has a molecular weight of 271.36 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(5,6-dimethylbenzimidazol-1-yl)methanone is sourced from PubChem (CID 2928818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).