2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone

C21H25NO4 — CID 159728482

IUPAC2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccccc1CC1CCN(C(=O)COc2ccc(CO)cc2)C1
InChIInChI=1S/C21H25NO4/c1-25-20-5-3-2-4-18(20)12-17-10-11-22(13-17)21(24)15-26-19-8-6-16(14-23)7-9-19/h2-9,17,23H,10-15H2,1H3
InChIKeyNAXXBSORTLFPQZ-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.66
Rot. Bonds7

About 2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone

2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 159728482) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID159728482
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccccc1CC1CCN(C(=O)COc2ccc(CO)cc2)C1
InChIInChI=1S/C21H25NO4/c1-25-20-5-3-2-4-18(20)12-17-10-11-22(13-17)21(24)15-26-19-8-6-16(14-23)7-9-19/h2-9,17,23H,10-15H2,1H3
InChIKeyNAXXBSORTLFPQZ-UHFFFAOYSA-N
XLogP2.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane
CID 145415545
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72891430
2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 159019995
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
2-(4-methoxyphenoxy)-1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 125014143
(1-aminocyclopropyl)-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 119769086
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
4-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]pentan-1-one;hydrochloride
CID 120562065
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
1-[3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 75375614
1-[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 95906930

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone (CID 159728482) is 2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone is COc1ccccc1CC1CCN(C(=O)COc2ccc(CO)cc2)C1.
What is the InChIKey of 2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is NAXXBSORTLFPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-25-20-5-3-2-4-18(20)12-17-10-11-22(13-17)21(24)15-26-19-8-6-16(14-23)7-9-19/h2-9,17,23H,10-15H2,1H3.
What are the key properties of 2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 355.43 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 159728482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).