2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C22H21FN6O — CID 6880717

IUPAC2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C22H21FN6O/c1-2-3-12-25-22(30)18-19-21(28-17-7-5-4-6-16(17)27-19)29(20(18)24)26-13-14-8-10-15(23)11-9-14/h4-11,13H,2-3,12,24H2,1H3,(H,25,30)/b26-13+
InChIKeyITCAHBCXDIEETO-LGJNPRDNSA-N
MW404.45 g/mol
LogP3.72
Rot. Bonds6

About 2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6880717) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6880717
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C22H21FN6O/c1-2-3-12-25-22(30)18-19-21(28-17-7-5-4-6-16(17)27-19)29(20(18)24)26-13-14-8-10-15(23)11-9-14/h4-11,13H,2-3,12,24H2,1H3,(H,25,30)/b26-13+
InChIKeyITCAHBCXDIEETO-LGJNPRDNSA-N
XLogP3.72
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880625
2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3806719
2-amino-N-butyl-1-[(4-ethoxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3450629
2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881141
2-amino-N-butyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880690
2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6889247
2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6887656
2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4317659
methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6184070
2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880719
2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881205
2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880835

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6880717) is 2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is CCCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is ITCAHBCXDIEETO-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-2-3-12-25-22(30)18-19-21(28-17-7-5-4-6-16(17)27-19)29(20(18)24)26-13-14-8-10-15(23)11-9-14/h4-11,13H,2-3,12,24H2,1H3,(H,25,30)/b26-13+.
What are the key properties of 2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6880717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).