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

C15H21N3O7 — CID 2944142

IUPAC1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid
SMILESCc1ccc(OCCN2CCNCC2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIInChI=1S/C13H19N3O3.C2H2O4/c1-11-2-3-13(12(10-11)16(17)18)19-9-8-15-6-4-14-5-7-15;3-1(4)2(5)6/h2-3,10,14H,4-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyXPLUELUOCYOFPC-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.34
Rot. Bonds5

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

1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid (PubChem CID 2944142) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid
PubChem CID2944142
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid
SMILESCc1ccc(OCCN2CCNCC2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIInChI=1S/C13H19N3O3.C2H2O4/c1-11-2-3-13(12(10-11)16(17)18)19-9-8-15-6-4-14-5-7-15;3-1(4)2(5)6/h2-3,10,14H,4-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyXPLUELUOCYOFPC-UHFFFAOYSA-N
XLogP0.34
TPSA142.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 2568109
1-[(4-Methoxybenzyl)amino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol
CID 2809964
N-[4-(4-methyl-2-nitrophenoxy)butyl]-2-propen-1-amine
CID 2296969
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
1-{2-[2-(4-Methyl-2-nitrophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923378

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid?
The IUPAC name of 1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid (CID 2944142) is 1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid?
The canonical SMILES for 1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid is Cc1ccc(OCCN2CCNCC2)c([N+](=O)[O-])c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid?
The InChIKey is XPLUELUOCYOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.C2H2O4/c1-11-2-3-13(12(10-11)16(17)18)19-9-8-15-6-4-14-5-7-15;3-1(4)2(5)6/h2-3,10,14H,4-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid?
1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid has a molecular weight of 355.35 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperazine;oxalic acid is sourced from PubChem (CID 2944142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).