2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol

C17H16N4O — CID 135411632

IUPAC2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol
SMILESC/C(=N\Nc1nc2ccccc2nc1C)c1ccccc1O
InChIInChI=1S/C17H16N4O/c1-11(13-7-3-6-10-16(13)22)20-21-17-12(2)18-14-8-4-5-9-15(14)19-17/h3-10,22H,1-2H3,(H,19,21)/b20-11+
InChIKeyWZUWDAOBCMGZAM-RGVLZGJSSA-N
MW292.34 g/mol
LogP3.48
Rot. Bonds3

About 2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol

2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol (PubChem CID 135411632) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol
PubChem CID135411632
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol
SMILESC/C(=N\Nc1nc2ccccc2nc1C)c1ccccc1O
InChIInChI=1S/C17H16N4O/c1-11(13-7-3-6-10-16(13)22)20-21-17-12(2)18-14-8-4-5-9-15(14)19-17/h3-10,22H,1-2H3,(H,19,21)/b20-11+
InChIKeyWZUWDAOBCMGZAM-RGVLZGJSSA-N
XLogP3.48
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol?
The IUPAC name of 2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol (CID 135411632) is 2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol.
What is the SMILES notation for 2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol?
The canonical SMILES for 2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol is C/C(=N\Nc1nc2ccccc2nc1C)c1ccccc1O.
What is the InChIKey of 2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol?
The InChIKey is WZUWDAOBCMGZAM-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H16N4O/c1-11(13-7-3-6-10-16(13)22)20-21-17-12(2)18-14-8-4-5-9-15(14)19-17/h3-10,22H,1-2H3,(H,19,21)/b20-11+.
What are the key properties of 2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol?
2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol has a molecular weight of 292.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-methyl-N-[(3-methylquinoxalin-2-yl)amino]carbonimidoyl]phenol is sourced from PubChem (CID 135411632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).