4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide

C17H15BrN4O — CID 21250241

IUPAC4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(Br)ccc3n(C)c2=O)cc1
InChIInChI=1S/C17H15BrN4O/c1-22-15-7-6-12(18)9-13(15)21-14(17(22)23)8-10-2-4-11(5-3-10)16(19)20/h2-7,9H,8H2,1H3,(H3,19,20)
InChIKeyBWLDOPNBHOFSSH-UHFFFAOYSA-N
MW371.24 g/mol
LogP2.57
Rot. Bonds3

About 4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide

4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide (PubChem CID 21250241) has the molecular formula C17H15BrN4O and a molecular weight of 371.24 g/mol. Its IUPAC name is 4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide
PubChem CID21250241
Molecular FormulaC17H15BrN4O
Molecular Weight371.24 g/mol
Exact Mass370.04
IUPAC Name4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(Br)ccc3n(C)c2=O)cc1
InChIInChI=1S/C17H15BrN4O/c1-22-15-7-6-12(18)9-13(15)21-14(17(22)23)8-10-2-4-11(5-3-10)16(19)20/h2-7,9H,8H2,1H3,(H3,19,20)
InChIKeyBWLDOPNBHOFSSH-UHFFFAOYSA-N
XLogP2.57
TPSA84.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride
CID 21250323
4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 21250266
3-(aminomethyl)-6-bromo-1-methylquinoxalin-2-one
CID 117274808
4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
CID 21250427
4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
CID 21250219
2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride
CID 21250430
3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride
CID 21250359
methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate
CID 21250206
methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride
CID 21250205
ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate
CID 21250281
4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302881
2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride
CID 23302227

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide?
The IUPAC name of 4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide (CID 21250241) is 4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cc2nc3cc(Br)ccc3n(C)c2=O)cc1.
What is the InChIKey of 4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide?
The InChIKey is BWLDOPNBHOFSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O/c1-22-15-7-6-12(18)9-13(15)21-14(17(22)23)8-10-2-4-11(5-3-10)16(19)20/h2-7,9H,8H2,1H3,(H3,19,20).
What are the key properties of 4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide?
4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide has a molecular weight of 371.24 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 21250241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).