1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid

C21H25N3O7 — CID 17367131

IUPAC1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23N3O3.C2H2O4/c1-25-19-7-5-16(6-8-19)14-20-9-11-21(12-10-20)15-17-3-2-4-18(13-17)22(23)24;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyFEPRMQUYJOYKIQ-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.08
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid

1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid (PubChem CID 17367131) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
PubChem CID17367131
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23N3O3.C2H2O4/c1-25-19-7-5-16(6-8-19)14-20-9-11-21(12-10-20)15-17-3-2-4-18(13-17)22(23)24;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyFEPRMQUYJOYKIQ-UHFFFAOYSA-N
XLogP2.08
TPSA133.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
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'}

Analyze 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid 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

1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366616
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
CID 112807814
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366338
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid (CID 17367131) is 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid is COc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
The InChIKey is FEPRMQUYJOYKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C2H2O4/c1-25-19-7-5-16(6-8-19)14-20-9-11-21(12-10-20)15-17-3-2-4-18(13-17)22(23)24;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid has a molecular weight of 431.45 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).