2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine

C23H28N6O — CID 53465541

IUPAC2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine
SMILESCN(c1cc2ncc(=O)[nH]c2cc1N/C(N)=N/Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C23H28N6O/c1-29(17-10-6-3-7-11-17)21-13-18-19(27-22(30)15-25-18)12-20(21)28-23(24)26-14-16-8-4-2-5-9-16/h2,4-5,8-9,12-13,15,17H,3,6-7,10-11,14H2,1H3,(H,27,30)(H3,24,26,28)
InChIKeyOPCWPJNMSORRFL-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.62
Rot. Bonds5

About 2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine

2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine (PubChem CID 53465541) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine
PubChem CID53465541
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine
SMILESCN(c1cc2ncc(=O)[nH]c2cc1N/C(N)=N/Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C23H28N6O/c1-29(17-10-6-3-7-11-17)21-13-18-19(27-22(30)15-25-18)12-20(21)28-23(24)26-14-16-8-4-2-5-9-16/h2,4-5,8-9,12-13,15,17H,3,6-7,10-11,14H2,1H3,(H,27,30)(H3,24,26,28)
InChIKeyOPCWPJNMSORRFL-UHFFFAOYSA-N
XLogP3.62
TPSA99.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.62
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine?
The IUPAC name of 2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine (CID 53465541) is 2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine.
What is the SMILES notation for 2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine?
The canonical SMILES for 2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine is CN(c1cc2ncc(=O)[nH]c2cc1N/C(N)=N/Cc1ccccc1)C1CCCCC1.
What is the InChIKey of 2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine?
The InChIKey is OPCWPJNMSORRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-29(17-10-6-3-7-11-17)21-13-18-19(27-22(30)15-25-18)12-20(21)28-23(24)26-14-16-8-4-2-5-9-16/h2,4-5,8-9,12-13,15,17H,3,6-7,10-11,14H2,1H3,(H,27,30)(H3,24,26,28).
What are the key properties of 2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine?
2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine has a molecular weight of 404.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[7-[cyclohexyl(methyl)amino]-3-oxo-4H-quinoxalin-6-yl]guanidine is sourced from PubChem (CID 53465541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).