(2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine

C16H22N2O2 — CID 757332

IUPAC(2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine
SMILESCC[C@H]1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O2/c1-2-15-10-5-6-12-17(15)13-7-9-14-8-3-4-11-16(14)18(19)20/h3-4,7-9,11,15H,2,5-6,10,12-13H2,1H3/b9-7+/t15-/m0/s1
InChIKeyPOPOFVNWGIWNGF-HEWZJLJBSA-N
MW274.36 g/mol
LogP3.87
Rot. Bonds5

About (2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine

(2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine (PubChem CID 757332) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine.

Molecular Properties

Compound Name(2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine
PubChem CID757332
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine
SMILESCC[C@H]1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O2/c1-2-15-10-5-6-12-17(15)13-7-9-14-8-3-4-11-16(14)18(19)20/h3-4,7-9,11,15H,2,5-6,10,12-13H2,1H3/b9-7+/t15-/m0/s1
InChIKeyPOPOFVNWGIWNGF-HEWZJLJBSA-N
XLogP3.87
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-2-carboxylic acid
CID 122040340
(2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid
CID 122124801
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-3-ol
CID 2845971
[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-2-yl]methanol
CID 6293793
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one
CID 91943814
2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
CID 15736812
4-[[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-3-yl]methyl]morpholine
CID 127265641
N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide
CID 75514792
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895
2-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]cyclohexan-1-ol
CID 110011442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine?
The IUPAC name of (2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine (CID 757332) is (2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine.
What is the SMILES notation for (2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine?
The canonical SMILES for (2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine is CC[C@H]1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine?
The InChIKey is POPOFVNWGIWNGF-HEWZJLJBSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-15-10-5-6-12-17(15)13-7-9-14-8-3-4-11-16(14)18(19)20/h3-4,7-9,11,15H,2,5-6,10,12-13H2,1H3/b9-7+/t15-/m0/s1.
What are the key properties of (2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine?
(2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine has a molecular weight of 274.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine is sourced from PubChem (CID 757332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).