1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one

C17H25NO2 — CID 79056851

IUPAC1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
SMILESCOc1ccc(C)cc1CC(=O)C(C)(C)N1CCCC1
InChIInChI=1S/C17H25NO2/c1-13-7-8-15(20-4)14(11-13)12-16(19)17(2,3)18-9-5-6-10-18/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKeyVTDRPGQELONTQU-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.99
Rot. Bonds5

About 1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one

1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one (PubChem CID 79056851) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
PubChem CID79056851
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
SMILESCOc1ccc(C)cc1CC(=O)C(C)(C)N1CCCC1
InChIInChI=1S/C17H25NO2/c1-13-7-8-15(20-4)14(11-13)12-16(19)17(2,3)18-9-5-6-10-18/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKeyVTDRPGQELONTQU-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 65133136
1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one
CID 79052318
1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 112574712
3-(dimethylamino)-1-(2-methoxy-5-methylphenyl)-3-methylpentan-2-one
CID 79052304
1-cyclooctyl-2-(2-methoxy-5-methylphenyl)ethanone
CID 80601651
4-amino-1-(2-methoxy-5-methylphenyl)-4-methylpentan-2-one
CID 116581195
3-(dimethylamino)-3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-2-one
CID 79061216
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 110801677
3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79056346
1-(2-methoxyphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599315
3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one
CID 116611554

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one (CID 79056851) is 1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one is COc1ccc(C)cc1CC(=O)C(C)(C)N1CCCC1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one?
The InChIKey is VTDRPGQELONTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-7-8-15(20-4)14(11-13)12-16(19)17(2,3)18-9-5-6-10-18/h7-8,11H,5-6,9-10,12H2,1-4H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one?
1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one has a molecular weight of 275.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 79056851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).