azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone

C21H25NO — CID 126484493

IUPACazepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone
SMILESCc1ccc(-c2cccc(C(=O)N3CCCCCC3)c2)cc1C
InChIInChI=1S/C21H25NO/c1-16-10-11-19(14-17(16)2)18-8-7-9-20(15-18)21(23)22-12-5-3-4-6-13-22/h7-11,14-15H,3-6,12-13H2,1-2H3
InChIKeyYGVDGIQXTIRIEW-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.99
Rot. Bonds2

About azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone

azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone (PubChem CID 126484493) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone
PubChem CID126484493
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Nameazepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone
SMILESCc1ccc(-c2cccc(C(=O)N3CCCCCC3)c2)cc1C
InChIInChI=1S/C21H25NO/c1-16-10-11-19(14-17(16)2)18-8-7-9-20(15-18)21(23)22-12-5-3-4-6-13-22/h7-11,14-15H,3-6,12-13H2,1-2H3
InChIKeyYGVDGIQXTIRIEW-UHFFFAOYSA-N
XLogP4.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone
CID 126484495
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[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-pyrrolidin-1-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone (CID 126484493) is azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone is Cc1ccc(-c2cccc(C(=O)N3CCCCCC3)c2)cc1C.
What is the InChIKey of azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone?
The InChIKey is YGVDGIQXTIRIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-16-10-11-19(14-17(16)2)18-8-7-9-20(15-18)21(23)22-12-5-3-4-6-13-22/h7-11,14-15H,3-6,12-13H2,1-2H3.
What are the key properties of azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone?
azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone has a molecular weight of 307.44 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone is sourced from PubChem (CID 126484493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).