1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one

C17H25NO3 — CID 79058805

IUPAC1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCC(C)(C(=O)c1ccc(OC)c(OC)c1)N1CCCC1
InChIInChI=1S/C17H25NO3/c1-5-17(2,18-10-6-7-11-18)16(19)13-8-9-14(20-3)15(12-13)21-4/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyFGWYJOWFQGJEJF-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.15
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one

1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one (PubChem CID 79058805) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
PubChem CID79058805
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCC(C)(C(=O)c1ccc(OC)c(OC)c1)N1CCCC1
InChIInChI=1S/C17H25NO3/c1-5-17(2,18-10-6-7-11-18)16(19)13-8-9-14(20-3)15(12-13)21-4/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyFGWYJOWFQGJEJF-UHFFFAOYSA-N
XLogP3.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-piperidin-1-yl-1-(4-propylphenyl)butan-1-one
CID 79059853
2-methyl-2-piperidin-1-yl-1-thiophen-3-ylbutan-1-one
CID 79065877
(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone
CID 47085264
1-(1-ethyl-4-methoxypyrazol-5-yl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 114641168
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
2-benzyl-1-(3,4-dimethoxyphenyl)-2-morpholin-4-ylbutan-1-one
CID 22623564
3-amino-1-(3,4-dimethoxyphenyl)-2,2,3-trimethylbutan-1-one
CID 116573635
3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 3297993
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
CID 107559877

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one (CID 79058805) is 1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one is CCC(C)(C(=O)c1ccc(OC)c(OC)c1)N1CCCC1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The InChIKey is FGWYJOWFQGJEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-17(2,18-10-6-7-11-18)16(19)13-8-9-14(20-3)15(12-13)21-4/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one has a molecular weight of 291.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 79058805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).