2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one

C28H30N2O2 — CID 18381999

IUPAC2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C1CCN(CCCc2ccccc2Oc2ccccc2)CC1
InChIInChI=1S/C28H30N2O2/c31-28-26-14-6-4-10-23(26)21-30(28)24-16-19-29(20-17-24)18-8-11-22-9-5-7-15-27(22)32-25-12-2-1-3-13-25/h1-7,9-10,12-15,24H,8,11,16-21H2
InChIKeyUNGHYUNPYTXLGO-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.53
Rot. Bonds7

About 2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one

2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one (PubChem CID 18381999) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one
PubChem CID18381999
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C1CCN(CCCc2ccccc2Oc2ccccc2)CC1
InChIInChI=1S/C28H30N2O2/c31-28-26-14-6-4-10-23(26)21-30(28)24-16-19-29(20-17-24)18-8-11-22-9-5-7-15-27(22)32-25-12-2-1-3-13-25/h1-7,9-10,12-15,24H,8,11,16-21H2
InChIKeyUNGHYUNPYTXLGO-UHFFFAOYSA-N
XLogP5.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methoxybenzyl)phthalimide
CID 519849
Isoindolin-2-yl(4-(spiro[chromene-2,4''-piperidine]-4-yl)phenyl)methanone
CID 44254956
[(2S)-2-[2-(2,4-difluorophenoxy)ethyl]piperidin-1-yl]-(2-phenylphenyl)methanone
CID 56683774
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
2-[3-Hydroxy-1-(4-methoxyphenyl)propyl]-1-isoindolinone
CID 3775723
2-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy]benzonitrile
CID 934406
2-(3-Phenoxypropyl)isoindoline-1,3-dione
CID 249759
2-[3-(1,3-dihydroisoindol-2-yl)propyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine
CID 118724314
(2-methoxyphenyl)-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489811
1-(Diphenylmethyl)-4-(2-ethoxybenzoyl)piperazine
CID 1070537
4-[3-methoxy-3-oxo-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propyl]phenyl 2-methylbenzenecarboxylate
CID 3406491
2-[2-[4-[(4-Methoxyphenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 9129861

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one (CID 18381999) is 2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one is O=C1c2ccccc2CN1C1CCN(CCCc2ccccc2Oc2ccccc2)CC1.
What is the InChIKey of 2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one?
The InChIKey is UNGHYUNPYTXLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c31-28-26-14-6-4-10-23(26)21-30(28)24-16-19-29(20-17-24)18-8-11-22-9-5-7-15-27(22)32-25-12-2-1-3-13-25/h1-7,9-10,12-15,24H,8,11,16-21H2.
What are the key properties of 2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one?
2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one has a molecular weight of 426.56 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-phenoxyphenyl)propyl]piperidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 18381999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).