1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid

C23H29N3O9 — CID 11958885

IUPAC1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H27N3O5.C2H2O4/c1-27-18-6-4-5-16(11-18)14-22-7-9-23(10-8-22)15-17-12-20(28-2)21(29-3)13-19(17)24(25)26;3-1(4)2(5)6/h4-6,11-13H,7-10,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyASQCXHLJJNXRPZ-UHFFFAOYSA-N
MW491.50 g/mol
LogP2.09
Rot. Bonds8

About 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 11958885) has the molecular formula C23H29N3O9 and a molecular weight of 491.50 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID11958885
Molecular FormulaC23H29N3O9
Molecular Weight491.50 g/mol
Exact Mass491.19
IUPAC Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H27N3O5.C2H2O4/c1-27-18-6-4-5-16(11-18)14-22-7-9-23(10-8-22)15-17-12-20(28-2)21(29-3)13-19(17)24(25)26;3-1(4)2(5)6/h4-6,11-13H,7-10,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyASQCXHLJJNXRPZ-UHFFFAOYSA-N
XLogP2.09
TPSA151.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid (CID 11958885) is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid is COc1cccc(CN2CCN(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is ASQCXHLJJNXRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5.C2H2O4/c1-27-18-6-4-5-16(11-18)14-22-7-9-23(10-8-22)15-17-12-20(28-2)21(29-3)13-19(17)24(25)26;3-1(4)2(5)6/h4-6,11-13H,7-10,14-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid?
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 491.50 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 11958885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).