2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

C16H22ClNO3 — CID 107406639

IUPAC2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCOc1ccc(Cl)cc1CC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C16H22ClNO3/c1-16(20)6-3-8-18(9-7-16)15(19)11-12-10-13(17)4-5-14(12)21-2/h4-5,10,20H,3,6-9,11H2,1-2H3
InChIKeyOYGHVSAWRQTJER-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.65
Rot. Bonds3

About 2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (PubChem CID 107406639) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
PubChem CID107406639
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCOc1ccc(Cl)cc1CC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C16H22ClNO3/c1-16(20)6-3-8-18(9-7-16)15(19)11-12-10-13(17)4-5-14(12)21-2/h4-5,10,20H,3,6-9,11H2,1-2H3
InChIKeyOYGHVSAWRQTJER-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 120804952
2-(5-chloro-2-methoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559727
2-(5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110767238
2-(5-chloro-2-methoxyphenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957270
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 51519873
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide
CID 172675142
2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029346
2-(5-chloro-2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767256
2-(5-chloro-2-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 24552289
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (CID 107406639) is 2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is COc1ccc(Cl)cc1CC(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The InChIKey is OYGHVSAWRQTJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(20)6-3-8-18(9-7-16)15(19)11-12-10-13(17)4-5-14(12)21-2/h4-5,10,20H,3,6-9,11H2,1-2H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone has a molecular weight of 311.81 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 107406639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).