2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one

C19H29NO4 — CID 110304702

IUPAC2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one
SMILESCOc1ccc(C(C(=O)N2CCOCC2(C)C)C(C)C)cc1OC
InChIInChI=1S/C19H29NO4/c1-13(2)17(14-7-8-15(22-5)16(11-14)23-6)18(21)20-9-10-24-12-19(20,3)4/h7-8,11,13,17H,9-10,12H2,1-6H3
InChIKeyUBCWTVVEDUVVSN-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.08
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one

2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one (PubChem CID 110304702) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one
PubChem CID110304702
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one
SMILESCOc1ccc(C(C(=O)N2CCOCC2(C)C)C(C)C)cc1OC
InChIInChI=1S/C19H29NO4/c1-13(2)17(14-7-8-15(22-5)16(11-14)23-6)18(21)20-9-10-24-12-19(20,3)4/h7-8,11,13,17H,9-10,12H2,1-6H3
InChIKeyUBCWTVVEDUVVSN-UHFFFAOYSA-N
XLogP3.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one (CID 110304702) is 2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one is COc1ccc(C(C(=O)N2CCOCC2(C)C)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one?
The InChIKey is UBCWTVVEDUVVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-13(2)17(14-7-8-15(22-5)16(11-14)23-6)18(21)20-9-10-24-12-19(20,3)4/h7-8,11,13,17H,9-10,12H2,1-6H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one?
2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one has a molecular weight of 335.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(3,3-dimethylmorpholin-4-yl)-3-methylbutan-1-one is sourced from PubChem (CID 110304702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).