3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one

C19H29NO2 — CID 82053134

IUPAC3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one
SMILESCCOc1cc(C)c(C(=O)CCN2CCCCCC2)c(C)c1
InChIInChI=1S/C19H29NO2/c1-4-22-17-13-15(2)19(16(3)14-17)18(21)9-12-20-10-7-5-6-8-11-20/h13-14H,4-12H2,1-3H3
InChIKeyANKULISABRIDJQ-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.15
Rot. Bonds6

About 3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one

3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one (PubChem CID 82053134) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one
PubChem CID82053134
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one
SMILESCCOc1cc(C)c(C(=O)CCN2CCCCCC2)c(C)c1
InChIInChI=1S/C19H29NO2/c1-4-22-17-13-15(2)19(16(3)14-17)18(21)9-12-20-10-7-5-6-8-11-20/h13-14H,4-12H2,1-3H3
InChIKeyANKULISABRIDJQ-UHFFFAOYSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 93193304
1-(4-ethoxy-2,6-dimethylphenyl)-2-piperidin-1-ylethanone
CID 82053135
1-(2,6-dimethyl-4-propoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266630
1-(2-methyl-4-propoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 566846
1-(4-methoxy-2,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82136471
1-(4-ethoxy-2,6-dimethylphenyl)-2-piperazin-1-ylethanone
CID 82266551
3-(4-hydroxypiperidin-1-yl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 98019521
1-(2-ethoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 58514237
1-(3-chloro-4-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052865
1-(5-chloro-2-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82051123
2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 43219868
3-ethoxy-5-(2-pyrrolidin-1-ylethoxy)aniline
CID 80748537

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one?
The IUPAC name of 3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one (CID 82053134) is 3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one.
What is the SMILES notation for 3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one?
The canonical SMILES for 3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one is CCOc1cc(C)c(C(=O)CCN2CCCCCC2)c(C)c1.
What is the InChIKey of 3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one?
The InChIKey is ANKULISABRIDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-4-22-17-13-15(2)19(16(3)14-17)18(21)9-12-20-10-7-5-6-8-11-20/h13-14H,4-12H2,1-3H3.
What are the key properties of 3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one?
3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one has a molecular weight of 303.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one is sourced from PubChem (CID 82053134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).