2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde

C18H27NO2 — CID 89067340

IUPAC2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde
SMILESCCN1CCC(CCCOc2cccc(CC=O)c2)CC1
InChIInChI=1S/C18H27NO2/c1-2-19-11-8-16(9-12-19)6-4-14-21-18-7-3-5-17(15-18)10-13-20/h3,5,7,13,15-16H,2,4,6,8-12,14H2,1H3
InChIKeyWOIPJACYHNSDHG-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.32
Rot. Bonds8

About 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde

2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde (PubChem CID 89067340) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde
PubChem CID89067340
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde
SMILESCCN1CCC(CCCOc2cccc(CC=O)c2)CC1
InChIInChI=1S/C18H27NO2/c1-2-19-11-8-16(9-12-19)6-4-14-21-18-7-3-5-17(15-18)10-13-20/h3,5,7,13,15-16H,2,4,6,8-12,14H2,1H3
InChIKeyWOIPJACYHNSDHG-UHFFFAOYSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetaldehyde
CID 142892985
anisole;1-ethyl-4-(2-phenoxyethyl)piperidine
CID 174661948
4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119109007
[1-[4-(3-ethylphenoxy)butyl]piperidin-4-yl]methanol
CID 142203164
4-(3-acetylphenoxy)-N-[(1-ethylpiperidin-4-yl)methyl]butanamide
CID 51099911
[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]methanol
CID 54794443
1-(3-cyclohexylpropyl)-3-ethoxybenzene
CID 91039884
1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
CID 124516544
1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45195045
1-butoxy-3-[2-(4-methylcyclohexyl)ethyl]benzene
CID 59545229
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-(7-cyclopentylheptoxy)-3-nonylbenzene
CID 173313656

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde?
The IUPAC name of 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde (CID 89067340) is 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde?
The canonical SMILES for 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde is CCN1CCC(CCCOc2cccc(CC=O)c2)CC1.
What is the InChIKey of 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde?
The InChIKey is WOIPJACYHNSDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-19-11-8-16(9-12-19)6-4-14-21-18-7-3-5-17(15-18)10-13-20/h3,5,7,13,15-16H,2,4,6,8-12,14H2,1H3.
What are the key properties of 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde?
2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde has a molecular weight of 289.42 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]acetaldehyde is sourced from PubChem (CID 89067340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).