2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone

C16H23NO3 — CID 107405297

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CN1CCCC(C)(O)CC1
InChIInChI=1S/C16H23NO3/c1-16(19)8-5-10-17(11-9-16)12-14(18)13-6-3-4-7-15(13)20-2/h3-4,6-7,19H,5,8-12H2,1-2H3
InChIKeyNGTBUIJGTFAALS-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.11
Rot. Bonds4

About 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone

2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone (PubChem CID 107405297) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone
PubChem CID107405297
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CN1CCCC(C)(O)CC1
InChIInChI=1S/C16H23NO3/c1-16(19)8-5-10-17(11-9-16)12-14(18)13-6-3-4-7-15(13)20-2/h3-4,6-7,19H,5,8-12H2,1-2H3
InChIKeyNGTBUIJGTFAALS-UHFFFAOYSA-N
XLogP2.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107405344
2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 81103470
2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone
CID 107405289
(4-hydroxy-4-methylazepan-1-yl)-(2-methoxyphenyl)methanone
CID 107406615
1-(2-ethoxyphenyl)-2-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107393674
1-(2-methoxyphenyl)-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 62777985
2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 107405341
1-[2-(2-methoxyphenyl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione
CID 62933610
2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzamide
CID 107408094
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-1-(2-methoxyphenyl)ethanone
CID 4226169
1-(2,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 10836668
1-(2,4-difluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 81103557

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone (CID 107405297) is 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)CN1CCCC(C)(O)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone?
The InChIKey is NGTBUIJGTFAALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(19)8-5-10-17(11-9-16)12-14(18)13-6-3-4-7-15(13)20-2/h3-4,6-7,19H,5,8-12H2,1-2H3.
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone?
2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone has a molecular weight of 277.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 107405297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).