2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone

C25H33N3O3 — CID 123491505

IUPAC2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESNCc1cccc(C2CCN(Cc3cccc(OCC(=O)N4CCC(O)C4)c3)CC2)c1
InChIInChI=1S/C25H33N3O3/c26-15-19-3-1-5-22(13-19)21-7-10-27(11-8-21)16-20-4-2-6-24(14-20)31-18-25(30)28-12-9-23(29)17-28/h1-6,13-14,21,23,29H,7-12,15-18,26H2
InChIKeyBKGJEXGGTRSGIQ-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.50
Rot. Bonds7

About 2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone

2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 123491505) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone
PubChem CID123491505
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESNCc1cccc(C2CCN(Cc3cccc(OCC(=O)N4CCC(O)C4)c3)CC2)c1
InChIInChI=1S/C25H33N3O3/c26-15-19-3-1-5-22(13-19)21-7-10-27(11-8-21)16-20-4-2-6-24(14-20)31-18-25(30)28-12-9-23(29)17-28/h1-6,13-14,21,23,29H,7-12,15-18,26H2
InChIKeyBKGJEXGGTRSGIQ-UHFFFAOYSA-N
XLogP2.50
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone with MolForge

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Related Compounds

2-(3-ethylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262044
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone
CID 87666295
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 66262261
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone
CID 90368271
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
2-(3-aminophenoxy)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 107209920
2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 171908907
2-(3-aminophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114677451
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone
CID 173206552
2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone (CID 123491505) is 2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone is NCc1cccc(C2CCN(Cc3cccc(OCC(=O)N4CCC(O)C4)c3)CC2)c1.
What is the InChIKey of 2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The InChIKey is BKGJEXGGTRSGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c26-15-19-3-1-5-22(13-19)21-7-10-27(11-8-21)16-20-4-2-6-24(14-20)31-18-25(30)28-12-9-23(29)17-28/h1-6,13-14,21,23,29H,7-12,15-18,26H2.
What are the key properties of 2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone?
2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 423.56 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 123491505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).