2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C19H28N2O3 — CID 171908907

IUPAC2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1cccc(CN2CCCC(CO)C2)c1)N1CCCC1
InChIInChI=1S/C19H28N2O3/c22-14-17-6-4-8-20(13-17)12-16-5-3-7-18(11-16)24-15-19(23)21-9-1-2-10-21/h3,5,7,11,17,22H,1-2,4,6,8-10,12-15H2
InChIKeyLSLDQKSWPTZQOD-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.89
Rot. Bonds6

About 2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 171908907) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID171908907
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1cccc(CN2CCCC(CO)C2)c1)N1CCCC1
InChIInChI=1S/C19H28N2O3/c22-14-17-6-4-8-20(13-17)12-16-5-3-7-18(11-16)24-15-19(23)21-9-1-2-10-21/h3,5,7,11,17,22H,1-2,4,6,8-10,12-15H2
InChIKeyLSLDQKSWPTZQOD-UHFFFAOYSA-N
XLogP1.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(hydroxymethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 110904757
[1-[[3-[2-(oxolan-3-yl)ethoxy]phenyl]methyl]piperidin-3-yl]methanol
CID 171911651
1-[[3-(cyclohexylmethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040637
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
CID 40514299
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]acetic acid
CID 61398074
azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90484118
2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
CID 106485942
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372711
2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone
CID 60906670
2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 133138823

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 171908907) is 2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1cccc(CN2CCCC(CO)C2)c1)N1CCCC1.
What is the InChIKey of 2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is LSLDQKSWPTZQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c22-14-17-6-4-8-20(13-17)12-16-5-3-7-18(11-16)24-15-19(23)21-9-1-2-10-21/h3,5,7,11,17,22H,1-2,4,6,8-10,12-15H2.
What are the key properties of 2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 332.44 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 171908907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).