2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C24H27N7O — CID 5102146

IUPAC2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCC(C)NC(=O)c1c(N)n(N=Cc2ccc(N(C)C)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H27N7O/c1-5-15(2)27-24(32)20-21-23(29-19-9-7-6-8-18(19)28-21)31(22(20)25)26-14-16-10-12-17(13-11-16)30(3)4/h6-15H,5,25H2,1-4H3,(H,27,32)
InChIKeyPHDPVSXZOYNNIS-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.64
Rot. Bonds6

About 2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 5102146) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID5102146
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCC(C)NC(=O)c1c(N)n(N=Cc2ccc(N(C)C)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H27N7O/c1-5-15(2)27-24(32)20-21-23(29-19-9-7-6-8-18(19)28-21)31(22(20)25)26-14-16-10-12-17(13-11-16)30(3)4/h6-15H,5,25H2,1-4H3,(H,27,32)
InChIKeyPHDPVSXZOYNNIS-UHFFFAOYSA-N
XLogP3.64
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880719
2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6294704
2-amino-N-butan-2-yl-1-[(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4210112
2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880625
2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4317659
2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3757096
2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880717
2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3806719
2-amino-1-[(E)-benzylideneamino]-N-phenylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888349
methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6184070
2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6887656
2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881182

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 5102146) is 2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is CCC(C)NC(=O)c1c(N)n(N=Cc2ccc(N(C)C)cc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is PHDPVSXZOYNNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-5-15(2)27-24(32)20-21-23(29-19-9-7-6-8-18(19)28-21)31(22(20)25)26-14-16-10-12-17(13-11-16)30(3)4/h6-15H,5,25H2,1-4H3,(H,27,32).
What are the key properties of 2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 5102146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).