1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid

C17H25N3O7 — CID 2961425

IUPAC1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
SMILESCCN1CCN(CCCOc2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23N3O3.C2H2O4/c1-2-16-9-11-17(12-10-16)8-3-13-21-15-6-4-14(5-7-15)18(19)20;3-1(4)2(5)6/h4-7H,2-3,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyCJPGNDJUJVJZRI-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.16
Rot. Bonds7

About 1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid

1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid (PubChem CID 2961425) has the molecular formula C17H25N3O7 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
PubChem CID2961425
Molecular FormulaC17H25N3O7
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC Name1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
SMILESCCN1CCN(CCCOc2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23N3O3.C2H2O4/c1-2-16-9-11-17(12-10-16)8-3-13-21-15-6-4-14(5-7-15)18(19)20;3-1(4)2(5)6/h4-7H,2-3,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyCJPGNDJUJVJZRI-UHFFFAOYSA-N
XLogP1.16
TPSA133.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.16
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

1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4-nitrophenoxy)acetamide
CID 55660304
1-[3-(4-nitrophenoxy)propyl]piperidin-4-one
CID 46203824
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
1-ethyl-4-[3-(4-methylphenoxy)propyl]piperazine
CID 170591311
1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 159007183
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 2766354
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid?
The IUPAC name of 1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid (CID 2961425) is 1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid.
What is the SMILES notation for 1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid?
The canonical SMILES for 1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid is CCN1CCN(CCCOc2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid?
The InChIKey is CJPGNDJUJVJZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.C2H2O4/c1-2-16-9-11-17(12-10-16)8-3-13-21-15-6-4-14(5-7-15)18(19)20;3-1(4)2(5)6/h4-7H,2-3,8-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid?
1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid has a molecular weight of 383.40 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid is sourced from PubChem (CID 2961425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).