1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid

C21H25N3O6 — CID 17367306

IUPAC1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
SMILESCc1ccccc1CN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H23N3O2.C2H2O4/c1-16-5-2-3-7-18(16)15-21-11-9-20(10-12-21)14-17-6-4-8-19(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)
InChIKeySEPQZGNTWNFKCQ-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.38
Rot. Bonds5

About 1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid

1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid (PubChem CID 17367306) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
PubChem CID17367306
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
SMILESCc1ccccc1CN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H23N3O2.C2H2O4/c1-16-5-2-3-7-18(16)15-21-11-9-20(10-12-21)14-17-6-4-8-19(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)
InChIKeySEPQZGNTWNFKCQ-UHFFFAOYSA-N
XLogP2.38
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 787263
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366338
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
1-[(4-ethylphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 90483325
N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide
CID 46654836
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid (CID 17367306) is 1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid is Cc1ccccc1CN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
The InChIKey is SEPQZGNTWNFKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.C2H2O4/c1-16-5-2-3-7-18(16)15-21-11-9-20(10-12-21)14-17-6-4-8-19(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-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid has a molecular weight of 415.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).