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

C23H29N3O7 — CID 2978070

IUPAC1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid
SMILESCc1cc(OCCCN2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C21H27N3O3.C2H2O4/c1-18-16-20(8-9-21(18)24(25)26)27-15-5-10-22-11-13-23(14-12-22)17-19-6-3-2-4-7-19;3-1(4)2(5)6/h2-4,6-9,16H,5,10-15,17H2,1H3;(H,3,4)(H,5,6)
InChIKeyOQUJAKPDNGJVMB-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.65
Rot. Bonds8

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

1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid (PubChem CID 2978070) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid
PubChem CID2978070
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid
SMILESCc1cc(OCCCN2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C21H27N3O3.C2H2O4/c1-18-16-20(8-9-21(18)24(25)26)27-15-5-10-22-11-13-23(14-12-22)17-19-6-3-2-4-7-19;3-1(4)2(5)6/h2-4,6-9,16H,5,10-15,17H2,1H3;(H,3,4)(H,5,6)
InChIKeyOQUJAKPDNGJVMB-UHFFFAOYSA-N
XLogP2.65
TPSA133.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.65
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

Jzl-195
CID 46232606
3-Methyl-1-[3-(4-nitrophenoxy)propyl]piperidine oxalate
CID 2934328
4-[2-(3-Methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2922244
1-[2-(3-Methyl-4-nitrophenoxy)ethyl]pyrrolidine oxalate
CID 2922937
2,6-Dimethyl-4-[2-(3-methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2935643
1-[2-(3-Methyl-4-nitrophenoxy)ethyl]azepane oxalate
CID 2944570
2-[2-(5-Methyl-2-nitrophenoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline oxalate
CID 2948776
2-[4-(4-Nitrophenoxy)butyl]-1,2,3,4-tetrahydroisoquinoline oxalate
CID 2949080
4-Benzyl-1-[2-(5-methyl-2-nitrophenoxy)ethyl]piperidine oxalate
CID 2976587
4-Benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine oxalate
CID 2977295
4-Benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine oxalate
CID 2977563
CID 11958885
CID 11958885

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid?
The IUPAC name of 1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid (CID 2978070) is 1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid?
The canonical SMILES for 1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid is Cc1cc(OCCCN2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O.
What is the InChIKey of 1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid?
The InChIKey is OQUJAKPDNGJVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.C2H2O4/c1-18-16-20(8-9-21(18)24(25)26)27-15-5-10-22-11-13-23(14-12-22)17-19-6-3-2-4-7-19;3-1(4)2(5)6/h2-4,6-9,16H,5,10-15,17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid?
1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid has a molecular weight of 459.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine;oxalic acid is sourced from PubChem (CID 2978070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).