1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone

C17H25NO3 — CID 116635347

IUPAC1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESCCOc1ccccc1C(=O)CN1CCCCCC1CO
InChIInChI=1S/C17H25NO3/c1-2-21-17-10-6-5-9-15(17)16(20)12-18-11-7-3-4-8-14(18)13-19/h5-6,9-10,14,19H,2-4,7-8,11-13H2,1H3
InChIKeyPONAMDPETIHFRI-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.50
Rot. Bonds6

About 1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone

1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 116635347) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID116635347
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESCCOc1ccccc1C(=O)CN1CCCCCC1CO
InChIInChI=1S/C17H25NO3/c1-2-21-17-10-6-5-9-15(17)16(20)12-18-11-7-3-4-8-14(18)13-19/h5-6,9-10,14,19H,2-4,7-8,11-13H2,1H3
InChIKeyPONAMDPETIHFRI-UHFFFAOYSA-N
XLogP2.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone 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-[2-(2-ethoxyphenyl)-2-oxoethyl]piperidine-2-carboxamide
CID 62037237
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
1-(2-chlorophenyl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 3325837
2-cyclohexylsulfanyl-1-(2-ethoxyphenyl)ethanone
CID 60884096
1-(2-ethoxyphenyl)-2-(4-methoxypiperidin-1-yl)ethanone
CID 43796226
2-cyclopentyl-1-(2-ethoxyphenyl)ethanone
CID 115533350
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
CID 116635378
1-(2-ethoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 58514237
2-[2-(hydroxymethyl)piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 60684693
1-(2-ethoxyphenyl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone
CID 83219428
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone
CID 116635374
[2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 80665458

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone (CID 116635347) is 1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone is CCOc1ccccc1C(=O)CN1CCCCCC1CO.
What is the InChIKey of 1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is PONAMDPETIHFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-21-17-10-6-5-9-15(17)16(20)12-18-11-7-3-4-8-14(18)13-19/h5-6,9-10,14,19H,2-4,7-8,11-13H2,1H3.
What are the key properties of 1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone?
1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 291.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 116635347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).