1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid

C22H25N3O8 — CID 163327678

IUPAC1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid
SMILESCc1cccc(N2CCN(Cc3cc4c(cc3[N+](=O)[O-])OCO4)CC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C20H23N3O4.C2H2O4/c1-14-4-3-5-17(15(14)2)22-8-6-21(7-9-22)12-16-10-19-20(27-13-26-19)11-18(16)23(24)25;3-1(4)2(5)6/h3-5,10-11H,6-9,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXYSWJZFBCOLSCM-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.42
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid

1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid (PubChem CID 163327678) has the molecular formula C22H25N3O8 and a molecular weight of 459.46 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid
PubChem CID163327678
Molecular FormulaC22H25N3O8
Molecular Weight459.46 g/mol
Exact Mass459.16
IUPAC Name1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid
SMILESCc1cccc(N2CCN(Cc3cc4c(cc3[N+](=O)[O-])OCO4)CC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C20H23N3O4.C2H2O4/c1-14-4-3-5-17(15(14)2)22-8-6-21(7-9-22)12-16-10-19-20(27-13-26-19)11-18(16)23(24)25;3-1(4)2(5)6/h3-5,10-11H,6-9,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXYSWJZFBCOLSCM-UHFFFAOYSA-N
XLogP2.42
TPSA142.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 782645
2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine
CID 30450105
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327630
1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid
CID 163327642
1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377137
1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 1377136
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dimethylphenyl)piperazine
CID 4987014
2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 17310271
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
CID 108814513

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid (CID 163327678) is 1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid is Cc1cccc(N2CCN(Cc3cc4c(cc3[N+](=O)[O-])OCO4)CC2)c1C.O=C(O)C(=O)O.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid?
The InChIKey is XYSWJZFBCOLSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4.C2H2O4/c1-14-4-3-5-17(15(14)2)22-8-6-21(7-9-22)12-16-10-19-20(27-13-26-19)11-18(16)23(24)25;3-1(4)2(5)6/h3-5,10-11H,6-9,12-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid?
1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid has a molecular weight of 459.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 163327678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).