1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid

C18H26N2O8 — CID 2923378

IUPAC1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid
SMILESCc1ccc(OCCOCCN2CCCCC2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O4.C2H2O4/c1-14-5-6-16(15(13-14)18(19)20)22-12-11-21-10-9-17-7-3-2-4-8-17;3-1(4)2(5)6/h5-6,13H,2-4,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyORJUDRMOHFMQHY-UHFFFAOYSA-N
MW398.41 g/mol
LogP1.94
Rot. Bonds8

About 1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid

1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid (PubChem CID 2923378) has the molecular formula C18H26N2O8 and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid
PubChem CID2923378
Molecular FormulaC18H26N2O8
Molecular Weight398.41 g/mol
Exact Mass398.17
IUPAC Name1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid
SMILESCc1ccc(OCCOCCN2CCCCC2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O4.C2H2O4/c1-14-5-6-16(15(13-14)18(19)20)22-12-11-21-10-9-17-7-3-2-4-8-17;3-1(4)2(5)6/h5-6,13H,2-4,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyORJUDRMOHFMQHY-UHFFFAOYSA-N
XLogP1.94
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Ethanol, 2,2'-((4-butoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 3060242
1-[(4-Methoxybenzyl)amino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol
CID 2809964
3-Methyl-1-[3-(4-nitrophenoxy)propyl]piperidine oxalate
CID 2934328
Ethanol, 2,2'-((4-ethoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 2952712
N-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}-2-propen-1-amine
CID 2299665
1-Methyl-4-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}piperazine
CID 2582700
4-Methyl-1-[4-(2-nitrophenoxy)butyl]piperidine oxalate
CID 2888587
4-[2-(3-Methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2922244
N-(tert-butyl)-4-(4-methyl-2-nitrophenoxy)-1-butanamine oxalate
CID 2922283
4-[3-(4-Methyl-2-nitrophenoxy)propyl]morpholine oxalate
CID 2922754
Tert-butyl{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}amine oxalate
CID 2922888
N-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}-1-butanamine oxalate
CID 2923154

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The IUPAC name of 1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid (CID 2923378) is 1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid is Cc1ccc(OCCOCCN2CCCCC2)c([N+](=O)[O-])c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The InChIKey is ORJUDRMOHFMQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4.C2H2O4/c1-14-5-6-16(15(13-14)18(19)20)22-12-11-21-10-9-17-7-3-2-4-8-17;3-1(4)2(5)6/h5-6,13H,2-4,7-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid?
1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid has a molecular weight of 398.41 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperidine;oxalic acid is sourced from PubChem (CID 2923378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).