2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione

C24H26N2O6 — CID 130476112

IUPAC2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc(CNC2=CC(=O)C(NCc3ccc(OC)c(OC)c3)=CC2=O)cc1OC
InChIInChI=1S/C24H26N2O6/c1-29-21-7-5-15(9-23(21)31-3)13-25-17-11-20(28)18(12-19(17)27)26-14-16-6-8-22(30-2)24(10-16)32-4/h5-12,25-26H,13-14H2,1-4H3
InChIKeyBRXLTOKEEXHOGV-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.52
Rot. Bonds10

About 2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 130476112) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID130476112
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc(CNC2=CC(=O)C(NCc3ccc(OC)c(OC)c3)=CC2=O)cc1OC
InChIInChI=1S/C24H26N2O6/c1-29-21-7-5-15(9-23(21)31-3)13-25-17-11-20(28)18(12-19(17)27)26-14-16-6-8-22(30-2)24(10-16)32-4/h5-12,25-26H,13-14H2,1-4H3
InChIKeyBRXLTOKEEXHOGV-UHFFFAOYSA-N
XLogP2.52
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione (CID 130476112) is 2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione is COc1ccc(CNC2=CC(=O)C(NCc3ccc(OC)c(OC)c3)=CC2=O)cc1OC.
What is the InChIKey of 2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BRXLTOKEEXHOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-29-21-7-5-15(9-23(21)31-3)13-25-17-11-20(28)18(12-19(17)27)26-14-16-6-8-22(30-2)24(10-16)32-4/h5-12,25-26H,13-14H2,1-4H3.
What are the key properties of 2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 438.48 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(3,4-dimethoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 130476112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).