2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione

C22H22N2O2 — CID 118713176

IUPAC2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(NCCc2ccccc2)C(=O)C=C1NCCc1ccccc1
InChIInChI=1S/C22H22N2O2/c25-21-16-20(24-14-12-18-9-5-2-6-10-18)22(26)15-19(21)23-13-11-17-7-3-1-4-8-17/h1-10,15-16,23-24H,11-14H2
InChIKeyILMSIPQZRMTNBI-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.57
Rot. Bonds8

About 2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione

2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 118713176) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID118713176
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(NCCc2ccccc2)C(=O)C=C1NCCc1ccccc1
InChIInChI=1S/C22H22N2O2/c25-21-16-20(24-14-12-18-9-5-2-6-10-18)22(26)15-19(21)23-13-11-17-7-3-1-4-8-17/h1-10,15-16,23-24H,11-14H2
InChIKeyILMSIPQZRMTNBI-UHFFFAOYSA-N
XLogP2.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione (CID 118713176) is 2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(NCCc2ccccc2)C(=O)C=C1NCCc1ccccc1.
What is the InChIKey of 2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ILMSIPQZRMTNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-21-16-20(24-14-12-18-9-5-2-6-10-18)22(26)15-19(21)23-13-11-17-7-3-1-4-8-17/h1-10,15-16,23-24H,11-14H2.
What are the key properties of 2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 346.43 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118713176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).