2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

C22H27NO4 — CID 72891430

IUPAC2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC(Cc3ccc(CO)cc3)C2)cc1OC
InChIInChI=1S/C22H27NO4/c1-26-20-8-7-18(12-21(20)27-2)13-22(25)23-10-9-19(14-23)11-16-3-5-17(15-24)6-4-16/h3-8,12,19,24H,9-11,13-15H2,1-2H3
InChIKeyQYKJIVCKZCYZIS-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.83
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 72891430) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID72891430
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC(Cc3ccc(CO)cc3)C2)cc1OC
InChIInChI=1S/C22H27NO4/c1-26-20-8-7-18(12-21(20)27-2)13-22(25)23-10-9-19(14-23)11-16-3-5-17(15-24)6-4-16/h3-8,12,19,24H,9-11,13-15H2,1-2H3
InChIKeyQYKJIVCKZCYZIS-UHFFFAOYSA-N
XLogP2.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 102962225
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 115775325
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72896877
2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 159728482
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082
2-(3-fluoro-4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538507
2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
CID 90505418
1-[2-(3,4-dimethoxyphenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 46420365
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906661
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 119594342

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (CID 72891430) is 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC(Cc3ccc(CO)cc3)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is QYKJIVCKZCYZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-26-20-8-7-18(12-21(20)27-2)13-22(25)23-10-9-19(14-23)11-16-3-5-17(15-24)6-4-16/h3-8,12,19,24H,9-11,13-15H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 369.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72891430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).