4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium

C16H25N2O4+ — CID 7394169

IUPAC4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium
SMILESCC1CC[NH+](CCOCCOc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H24N2O4/c1-14-5-7-17(8-6-14)9-10-21-11-12-22-16-4-2-3-15(13-16)18(19)20/h2-4,13-14H,5-12H2,1H3/p+1
InChIKeyJBCOQAURYXOGID-UHFFFAOYSA-O
MW309.39 g/mol
LogP1.30
Rot. Bonds8

About 4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium

4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium (PubChem CID 7394169) has the molecular formula C16H25N2O4+ and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium.

Molecular Properties

Compound Name4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium
PubChem CID7394169
Molecular FormulaC16H25N2O4+
Molecular Weight309.39 g/mol
Exact Mass309.18
IUPAC Name4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium
SMILESCC1CC[NH+](CCOCCOc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H24N2O4/c1-14-5-7-17(8-6-14)9-10-21-11-12-22-16-4-2-3-15(13-16)18(19)20/h2-4,13-14H,5-12H2,1H3/p+1
InChIKeyJBCOQAURYXOGID-UHFFFAOYSA-O
XLogP1.30
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium 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

4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium
CID 7379553
(2R,6S)-2,6-dimethyl-4-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]morpholine
CID 7379909
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-nitro-3-octoxybenzene
CID 3442932
1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
CID 2183757
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
1-nitro-3-pent-4-enoxybenzene
CID 11183362
4-(3-nitrophenoxy)butan-2-one
CID 60693072
1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381393
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
2,6-dimethyl-4-[3-(3-nitrophenoxy)propyl]morpholine
CID 2995034
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium?
The IUPAC name of 4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium (CID 7394169) is 4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium.
What is the SMILES notation for 4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium?
The canonical SMILES for 4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium is CC1CC[NH+](CCOCCOc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium?
The InChIKey is JBCOQAURYXOGID-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N2O4/c1-14-5-7-17(8-6-14)9-10-21-11-12-22-16-4-2-3-15(13-16)18(19)20/h2-4,13-14H,5-12H2,1H3/p+1.
What are the key properties of 4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium?
4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium has a molecular weight of 309.39 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium is sourced from PubChem (CID 7394169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).