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

C22H22N2O4 — CID 118713172

IUPAC2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc(CNC2=CC(=O)C(NCc3ccc(OC)cc3)=CC2=O)cc1
InChIInChI=1S/C22H22N2O4/c1-27-17-7-3-15(4-8-17)13-23-19-11-22(26)20(12-21(19)25)24-14-16-5-9-18(28-2)10-6-16/h3-12,23-24H,13-14H2,1-2H3
InChIKeyKELGDKHLQHCRFA-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.50
Rot. Bonds8

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

2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 118713172) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID118713172
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc(CNC2=CC(=O)C(NCc3ccc(OC)cc3)=CC2=O)cc1
InChIInChI=1S/C22H22N2O4/c1-27-17-7-3-15(4-8-17)13-23-19-11-22(26)20(12-21(19)25)24-14-16-5-9-18(28-2)10-6-16/h3-12,23-24H,13-14H2,1-2H3
InChIKeyKELGDKHLQHCRFA-UHFFFAOYSA-N
XLogP2.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione (CID 118713172) is 2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione is COc1ccc(CNC2=CC(=O)C(NCc3ccc(OC)cc3)=CC2=O)cc1.
What is the InChIKey of 2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KELGDKHLQHCRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-27-17-7-3-15(4-8-17)13-23-19-11-22(26)20(12-21(19)25)24-14-16-5-9-18(28-2)10-6-16/h3-12,23-24H,13-14H2,1-2H3.
What are the key properties of 2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 378.43 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118713172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).