3-ethoxy-1-(4-nitrophenyl)piperidine

C13H18N2O3 — CID 75917775

IUPAC3-ethoxy-1-(4-nitrophenyl)piperidine
SMILESCCOC1CCCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H18N2O3/c1-2-18-13-4-3-9-14(10-13)11-5-7-12(8-6-11)15(16)17/h5-8,13H,2-4,9-10H2,1H3
InChIKeyVUDCAPORRWFYFA-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.60
Rot. Bonds4

About 3-ethoxy-1-(4-nitrophenyl)piperidine

3-ethoxy-1-(4-nitrophenyl)piperidine (PubChem CID 75917775) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-ethoxy-1-(4-nitrophenyl)piperidine.

Molecular Properties

Compound Name3-ethoxy-1-(4-nitrophenyl)piperidine
PubChem CID75917775
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-ethoxy-1-(4-nitrophenyl)piperidine
SMILESCCOC1CCCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H18N2O3/c1-2-18-13-4-3-9-14(10-13)11-5-7-12(8-6-11)15(16)17/h5-8,13H,2-4,9-10H2,1H3
InChIKeyVUDCAPORRWFYFA-UHFFFAOYSA-N
XLogP2.60
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465446
1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine
CID 133274305
2-chloro-6-(3-ethoxypiperidin-1-yl)-4-nitropyridine
CID 103886477
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
CID 80805662
4-(3-ethoxypiperidin-1-yl)-2-methylbenzonitrile
CID 81281915
3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
CID 133274314
2-(3-ethoxypiperidin-1-yl)-3-nitropyridine
CID 133274264
N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274968
6-(3-ethoxypiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80806123

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(4-nitrophenyl)piperidine?
The IUPAC name of 3-ethoxy-1-(4-nitrophenyl)piperidine (CID 75917775) is 3-ethoxy-1-(4-nitrophenyl)piperidine.
What is the SMILES notation for 3-ethoxy-1-(4-nitrophenyl)piperidine?
The canonical SMILES for 3-ethoxy-1-(4-nitrophenyl)piperidine is CCOC1CCCN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-ethoxy-1-(4-nitrophenyl)piperidine?
The InChIKey is VUDCAPORRWFYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-18-13-4-3-9-14(10-13)11-5-7-12(8-6-11)15(16)17/h5-8,13H,2-4,9-10H2,1H3.
What are the key properties of 3-ethoxy-1-(4-nitrophenyl)piperidine?
3-ethoxy-1-(4-nitrophenyl)piperidine has a molecular weight of 250.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(4-nitrophenyl)piperidine is sourced from PubChem (CID 75917775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).