4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride

C20H21ClN4O2 — CID 21250323

IUPAC4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)CC)ccc3n(C)c2=O)cc1
InChIInChI=1S/C20H20N4O2.ClH/c1-3-18(25)14-8-9-17-15(11-14)23-16(20(26)24(17)2)10-12-4-6-13(7-5-12)19(21)22;/h4-9,11H,3,10H2,1-2H3,(H3,21,22);1H
InChIKeySARXBXQROJXBHC-UHFFFAOYSA-N
MW384.87 g/mol
LogP2.82
Rot. Bonds5

About 4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride

4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride (PubChem CID 21250323) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride
PubChem CID21250323
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)CC)ccc3n(C)c2=O)cc1
InChIInChI=1S/C20H20N4O2.ClH/c1-3-18(25)14-8-9-17-15(11-14)23-16(20(26)24(17)2)10-12-4-6-13(7-5-12)19(21)22;/h4-9,11H,3,10H2,1-2H3,(H3,21,22);1H
InChIKeySARXBXQROJXBHC-UHFFFAOYSA-N
XLogP2.82
TPSA101.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide
CID 21250241
4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 21250266
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
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
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
methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate
CID 21250206
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
ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride
CID 23302682

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride (CID 21250323) is 4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)CC)ccc3n(C)c2=O)cc1.
What is the InChIKey of 4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride?
The InChIKey is SARXBXQROJXBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2.ClH/c1-3-18(25)14-8-9-17-15(11-14)23-16(20(26)24(17)2)10-12-4-6-13(7-5-12)19(21)22;/h4-9,11H,3,10H2,1-2H3,(H3,21,22);1H.
What are the key properties of 4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride?
4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride has a molecular weight of 384.87 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 21250323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).