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

C17H25NO3 — CID 107405344

IUPAC1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCCOc1ccccc1C(=O)CN1CCCC(C)(O)CC1
InChIInChI=1S/C17H25NO3/c1-3-21-16-8-5-4-7-14(16)15(19)13-18-11-6-9-17(2,20)10-12-18/h4-5,7-8,20H,3,6,9-13H2,1-2H3
InChIKeySHCRCDJSUOCCQT-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.50
Rot. Bonds5

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

1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone (PubChem CID 107405344) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
PubChem CID107405344
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCCOc1ccccc1C(=O)CN1CCCC(C)(O)CC1
InChIInChI=1S/C17H25NO3/c1-3-21-16-8-5-4-7-14(16)15(19)13-18-11-6-9-17(2,20)10-12-18/h4-5,7-8,20H,3,6,9-13H2,1-2H3
InChIKeySHCRCDJSUOCCQT-UHFFFAOYSA-N
XLogP2.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone
CID 107405297
1-(2-ethoxyphenyl)-2-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107393674
1-[(2-ethoxyphenyl)methyl]-4-methylazepan-4-ol
CID 107408415
2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone
CID 107405289
1-(2-ethoxyphenyl)-2-(4-methoxypiperidin-1-yl)ethanone
CID 43796226
1-(2-ethoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 58514237
2-(3,5-dimethylpiperidin-1-yl)-1-(2-ethoxyphenyl)ethanone
CID 43794286
2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 107405341
2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 81103470
ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate
CID 107405359
1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82051150
2-pyrrolidin-1-yl-1-(2,3,4-triethoxyphenyl)ethanone
CID 93191468

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The IUPAC name of 1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone (CID 107405344) is 1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The canonical SMILES for 1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone is CCOc1ccccc1C(=O)CN1CCCC(C)(O)CC1.
What is the InChIKey of 1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The InChIKey is SHCRCDJSUOCCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-21-16-8-5-4-7-14(16)15(19)13-18-11-6-9-17(2,20)10-12-18/h4-5,7-8,20H,3,6,9-13H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone?
1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone has a molecular weight of 291.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 107405344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).