1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one

C17H25NO — CID 113441826

IUPAC1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one
SMILESCCC1CCCCCN1CC(=O)Cc1ccccc1
InChIInChI=1S/C17H25NO/c1-2-16-11-7-4-8-12-18(16)14-17(19)13-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3
InChIKeyMPFVNONUDIRCSQ-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.45
Rot. Bonds5

About 1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one

1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one (PubChem CID 113441826) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one
PubChem CID113441826
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one
SMILESCCC1CCCCCN1CC(=O)Cc1ccccc1
InChIInChI=1S/C17H25NO/c1-2-16-11-7-4-8-12-18(16)14-17(19)13-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3
InChIKeyMPFVNONUDIRCSQ-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylpiperidin-1-yl)-3-phenylpropan-2-one
CID 43794410
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-2-one
CID 55038005
2-(2-ethylazepan-1-yl)-1-phenylethanone
CID 104690677
1-(2-ethylazepan-1-yl)butan-2-one
CID 104690718
N-methyl-1-(2-oxo-3-phenylpropyl)piperidine-2-carboxamide
CID 62036084
2-[(2S)-2-benzylpyrrolidin-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 124838955
1-(2-chlorophenyl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 3325837
1-(azepan-1-yl)-3-phenylpropan-2-one
CID 43794492
N-[2-[2-(hydroxymethyl)piperidin-1-yl]acetyl]-2-phenylacetamide
CID 60684561
N-benzyl-3-(2-ethylpiperidin-1-yl)-N-phenylpropanamide
CID 109032779
N-[2-(aminomethyl)phenyl]-2-(2-ethylazepan-1-yl)acetamide
CID 104689093
2-(2-ethylazepan-1-yl)-1-(1H-indol-3-yl)ethanone
CID 115642542

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one?
The IUPAC name of 1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one (CID 113441826) is 1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one.
What is the SMILES notation for 1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one?
The canonical SMILES for 1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one is CCC1CCCCCN1CC(=O)Cc1ccccc1.
What is the InChIKey of 1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one?
The InChIKey is MPFVNONUDIRCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-2-16-11-7-4-8-12-18(16)14-17(19)13-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3.
What are the key properties of 1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one?
1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one has a molecular weight of 259.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one is sourced from PubChem (CID 113441826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).