2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde

C20H31N3O — CID 91610919

IUPAC2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde
SMILESCCN1CCCC[C@H]1C1CN(CCc2ccccc2)CCN1C=O
InChIInChI=1S/C20H31N3O/c1-2-22-12-7-6-10-19(22)20-16-21(14-15-23(20)17-24)13-11-18-8-4-3-5-9-18/h3-5,8-9,17,19-20H,2,6-7,10-16H2,1H3/t19-,20?/m0/s1
InChIKeyJDHRZNJRZPPNKD-XJDOXCRVSA-N
MW329.49 g/mol
LogP2.25
Rot. Bonds6

About 2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde

2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde (PubChem CID 91610919) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde
PubChem CID91610919
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde
SMILESCCN1CCCC[C@H]1C1CN(CCc2ccccc2)CCN1C=O
InChIInChI=1S/C20H31N3O/c1-2-22-12-7-6-10-19(22)20-16-21(14-15-23(20)17-24)13-11-18-8-4-3-5-9-18/h3-5,8-9,17,19-20H,2,6-7,10-16H2,1H3/t19-,20?/m0/s1
InChIKeyJDHRZNJRZPPNKD-XJDOXCRVSA-N
XLogP2.25
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074
(2S)-1-(2-phenylethyl)pyrrolidine-2-carbaldehyde
CID 89344949
N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]ethanamine
CID 54794486
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
(3S)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 782930
1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338750
(3R,4R)-1-(2-phenylethyl)-4-piperidin-1-ylpyrrolidin-3-ol
CID 133118132
4-benzyl-1-ethylpiperazine-2-carbaldehyde
CID 174607288
1,1-dimethyl-2-[1-(2-phenylethyl)pyrrolidin-3-yl]hydrazine
CID 83004992
1-(2-phenylethyl)-4-propan-2-ylpiperidine
CID 18683008
1-(2-phenylethyl)pyrrolidin-3-amine
CID 18411819
4-ethyl-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 126426505

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde?
The IUPAC name of 2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde (CID 91610919) is 2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde?
The canonical SMILES for 2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde is CCN1CCCC[C@H]1C1CN(CCc2ccccc2)CCN1C=O.
What is the InChIKey of 2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde?
The InChIKey is JDHRZNJRZPPNKD-XJDOXCRVSA-N. The full InChI is InChI=1S/C20H31N3O/c1-2-22-12-7-6-10-19(22)20-16-21(14-15-23(20)17-24)13-11-18-8-4-3-5-9-18/h3-5,8-9,17,19-20H,2,6-7,10-16H2,1H3/t19-,20?/m0/s1.
What are the key properties of 2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde?
2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde has a molecular weight of 329.49 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-ethylpiperidin-2-yl]-4-(2-phenylethyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 91610919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).