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

C20H18N2O4 — CID 118713174

IUPAC2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(NCc2ccc(O)cc2)C(=O)C=C1NCc1ccc(O)cc1
InChIInChI=1S/C20H18N2O4/c23-15-5-1-13(2-6-15)11-21-17-9-20(26)18(10-19(17)25)22-12-14-3-7-16(24)8-4-14/h1-10,21-24H,11-12H2
InChIKeyNHRPMWBJCBQEMU-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.90
Rot. Bonds6

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

2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 118713174) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID118713174
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(NCc2ccc(O)cc2)C(=O)C=C1NCc1ccc(O)cc1
InChIInChI=1S/C20H18N2O4/c23-15-5-1-13(2-6-15)11-21-17-9-20(26)18(10-19(17)25)22-12-14-3-7-16(24)8-4-14/h1-10,21-24H,11-12H2
InChIKeyNHRPMWBJCBQEMU-UHFFFAOYSA-N
XLogP1.90
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.90
H-Bond Donors ≤ 54
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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Related Compounds

2,5-Bis[6-[ethyl-[(4-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 10416599
(E)-N-benzyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 10562830
(3E,5E)-3,5-bis[(4-hydroxyphenyl)methylidene]piperidin-4-one
CID 11645883
(1E,4Z,6E)-5-(cyclohexylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
CID 134142037
(1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
CID 134147487
(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one
CID 134152528
(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one
CID 134155276
(1E,4Z,6E)-5-(butan-2-ylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
CID 134157304
6,7,8,9-Tetrahydro-11-(4-hydroxyphenyl)-3-methyl-1H-pyridazino(1,2-a)indazol-1-one
CID 136828302
2-[(4-Hydroxyphenyl)methylamino]naphthalene-1,4-dione
CID 118712695
2,5-Bis[(4-methoxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
CID 118713172
(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one
CID 134137960

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione (CID 118713174) is 2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione is O=C1C=C(NCc2ccc(O)cc2)C(=O)C=C1NCc1ccc(O)cc1.
What is the InChIKey of 2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NHRPMWBJCBQEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-15-5-1-13(2-6-15)11-21-17-9-20(26)18(10-19(17)25)22-12-14-3-7-16(24)8-4-14/h1-10,21-24H,11-12H2.
What are the key properties of 2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 350.37 g/mol, XLogP of 1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118713174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).