1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one

C18H25NO2 — CID 79540812

IUPAC1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one
SMILESCCc1ccc(C(=O)N2CCCCCC2CC(C)=O)cc1
InChIInChI=1S/C18H25NO2/c1-3-15-8-10-16(11-9-15)18(21)19-12-6-4-5-7-17(19)13-14(2)20/h8-11,17H,3-7,12-13H2,1-2H3
InChIKeyXLGUSCLAFYQXEI-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.61
Rot. Bonds4

About 1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one

1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one (PubChem CID 79540812) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one
PubChem CID79540812
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one
SMILESCCc1ccc(C(=O)N2CCCCCC2CC(C)=O)cc1
InChIInChI=1S/C18H25NO2/c1-3-15-8-10-16(11-9-15)18(21)19-12-6-4-5-7-17(19)13-14(2)20/h8-11,17H,3-7,12-13H2,1-2H3
InChIKeyXLGUSCLAFYQXEI-UHFFFAOYSA-N
XLogP3.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone
CID 55186866
1-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549380
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
1-[1-(pyridine-4-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541349
1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 79553762
1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540685
1-[1-(3-chloro-4-hydroxybenzoyl)piperidin-2-yl]propan-2-one
CID 79549622
1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107688771
1-[1-(3-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549536
1-[1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propan-2-one
CID 79549097
methyl 2-[1-[4-(hydroxymethyl)benzoyl]piperidin-2-yl]acetate
CID 61011110
1-[1-(pyridine-3-carbonyl)piperidin-2-yl]propan-2-one
CID 79548958

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one (CID 79540812) is 1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one is CCc1ccc(C(=O)N2CCCCCC2CC(C)=O)cc1.
What is the InChIKey of 1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one?
The InChIKey is XLGUSCLAFYQXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-15-8-10-16(11-9-15)18(21)19-12-6-4-5-7-17(19)13-14(2)20/h8-11,17H,3-7,12-13H2,1-2H3.
What are the key properties of 1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one?
1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one has a molecular weight of 287.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79540812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).