4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol

C22H19N5O — CID 139236572

IUPAC4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1nc2ccccc2nc1Nc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C22H19N5O/c1-15(16-11-13-18(28)14-12-16)26-27-22-21(23-17-7-3-2-4-8-17)24-19-9-5-6-10-20(19)25-22/h2-14,28H,1H3,(H,23,24)(H,25,27)/b26-15+
InChIKeyBKTBRFZEJIOKET-CVKSISIWSA-N
MW369.43 g/mol
LogP4.92
Rot. Bonds5

About 4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol

4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol (PubChem CID 139236572) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol
PubChem CID139236572
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1nc2ccccc2nc1Nc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C22H19N5O/c1-15(16-11-13-18(28)14-12-16)26-27-22-21(23-17-7-3-2-4-8-17)24-19-9-5-6-10-20(19)25-22/h2-14,28H,1H3,(H,23,24)(H,25,27)/b26-15+
InChIKeyBKTBRFZEJIOKET-CVKSISIWSA-N
XLogP4.92
TPSA82.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol (CID 139236572) is 4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol is C/C(=N\Nc1nc2ccccc2nc1Nc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The InChIKey is BKTBRFZEJIOKET-CVKSISIWSA-N. The full InChI is InChI=1S/C22H19N5O/c1-15(16-11-13-18(28)14-12-16)26-27-22-21(23-17-7-3-2-4-8-17)24-19-9-5-6-10-20(19)25-22/h2-14,28H,1H3,(H,23,24)(H,25,27)/b26-15+.
What are the key properties of 4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 369.43 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[(3-anilinoquinoxalin-2-yl)amino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 139236572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).