1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one

C17H25NO3 — CID 83980733

IUPAC1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one
SMILESCCCC(=O)C1CCN(Cc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C17H25NO3/c1-4-5-15(19)14-8-9-18(12-14)11-13-6-7-16(20-2)17(10-13)21-3/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3
InChIKeyWYAYWSUWTINKMQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.89
Rot. Bonds7

About 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one

1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one (PubChem CID 83980733) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one
PubChem CID83980733
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one
SMILESCCCC(=O)C1CCN(Cc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C17H25NO3/c1-4-5-15(19)14-8-9-18(12-14)11-13-6-7-16(20-2)17(10-13)21-3/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3
InChIKeyWYAYWSUWTINKMQ-UHFFFAOYSA-N
XLogP2.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one
CID 59730198
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053
1-[(3,4-dimethoxyphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 43555074
N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 62512758
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310
1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one
CID 83981268
3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid
CID 83980735
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 3607741

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one?
The IUPAC name of 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one (CID 83980733) is 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one is CCCC(=O)C1CCN(Cc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one?
The InChIKey is WYAYWSUWTINKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-5-15(19)14-8-9-18(12-14)11-13-6-7-16(20-2)17(10-13)21-3/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one?
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one is sourced from PubChem (CID 83980733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).