2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine

C21H20N4 — CID 102226472

IUPAC2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine
SMILES[H]/N=c1\c2nc3ccccc3nc2cc(-c2ccccc2)n1CCCC
InChIInChI=1S/C21H20N4/c1-2-3-13-25-19(15-9-5-4-6-10-15)14-18-20(21(25)22)24-17-12-8-7-11-16(17)23-18/h4-12,14,22H,2-3,13H2,1H3/b22-21+
InChIKeyAEKRLLNEEKYHPZ-QURGRASLSA-N
MW328.42 g/mol
LogP4.53
Rot. Bonds4

About 2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine

2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine (PubChem CID 102226472) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine.

Molecular Properties

Compound Name2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine
PubChem CID102226472
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine
SMILES[H]/N=c1\c2nc3ccccc3nc2cc(-c2ccccc2)n1CCCC
InChIInChI=1S/C21H20N4/c1-2-3-13-25-19(15-9-5-4-6-10-15)14-18-20(21(25)22)24-17-12-8-7-11-16(17)23-18/h4-12,14,22H,2-3,13H2,1H3/b22-21+
InChIKeyAEKRLLNEEKYHPZ-QURGRASLSA-N
XLogP4.53
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 54214068
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CID 102529038
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CID 122623668
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one
CID 102087276
1-butyl-5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953743
1-pentyl-5-phenylimidazol-2-amine
CID 6917245
N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 3851906
1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium
CID 22921452
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
2-benzylsulfanyl-1-butylbenzimidazole
CID 46731856
1-butyl-2-[1-(1-butylbenzimidazol-2-yl)butyl]benzimidazole
CID 101260842

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine?
The IUPAC name of 2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine (CID 102226472) is 2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine.
What is the SMILES notation for 2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine?
The canonical SMILES for 2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine is [H]/N=c1\c2nc3ccccc3nc2cc(-c2ccccc2)n1CCCC.
What is the InChIKey of 2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine?
The InChIKey is AEKRLLNEEKYHPZ-QURGRASLSA-N. The full InChI is InChI=1S/C21H20N4/c1-2-3-13-25-19(15-9-5-4-6-10-15)14-18-20(21(25)22)24-17-12-8-7-11-16(17)23-18/h4-12,14,22H,2-3,13H2,1H3/b22-21+.
What are the key properties of 2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine?
2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine has a molecular weight of 328.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine is sourced from PubChem (CID 102226472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).