1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one

C16H22ClNO3 — CID 79052318

IUPAC1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)C(C)(C)N1CCOCC1
InChIInChI=1S/C16H22ClNO3/c1-16(2,18-6-8-21-9-7-18)15(19)11-12-10-13(17)4-5-14(12)20-3/h4-5,10H,6-9,11H2,1-3H3
InChIKeyNPXWSFDVGSLCAC-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.57
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one

1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one (PubChem CID 79052318) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one
PubChem CID79052318
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)C(C)(C)N1CCOCC1
InChIInChI=1S/C16H22ClNO3/c1-16(2,18-6-8-21-9-7-18)15(19)11-12-10-13(17)4-5-14(12)20-3/h4-5,10H,6-9,11H2,1-3H3
InChIKeyNPXWSFDVGSLCAC-UHFFFAOYSA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
CID 114968655
1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 79056851
1-(2,5-dichlorophenyl)-3-methyl-3-morpholin-4-ylpentan-2-one
CID 79057317
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine;hydrochloride
CID 16682270
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55409153
3-[(5-chloro-2-methoxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115585143
(3R)-4-[2-(5-chloro-2-methoxyphenyl)acetyl]morpholine-3-carboxylic acid
CID 124513245
N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-morpholin-4-ylacetamide
CID 46985161
1-(2,5-dichlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599238
methyl 4-[(5-chloro-2-methoxyphenyl)methyl]morpholine-3-carboxylate
CID 115670695
2-(5-chloro-2-methoxyphenyl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]acetamide
CID 24643794

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one (CID 79052318) is 1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one is COc1ccc(Cl)cc1CC(=O)C(C)(C)N1CCOCC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one?
The InChIKey is NPXWSFDVGSLCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,18-6-8-21-9-7-18)15(19)11-12-10-13(17)4-5-14(12)20-3/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one?
1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one has a molecular weight of 311.81 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one is sourced from PubChem (CID 79052318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).