2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C24H26N6O — CID 4317659

IUPAC2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCc1ccc(C=Nn2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C24H26N6O/c1-15(2)12-13-26-24(31)20-21-23(29-19-7-5-4-6-18(19)28-21)30(22(20)25)27-14-17-10-8-16(3)9-11-17/h4-11,14-15H,12-13,25H2,1-3H3,(H,26,31)
InChIKeyVYQRVCGXYDHRJM-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.13
Rot. Bonds6

About 2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 4317659) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID4317659
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCc1ccc(C=Nn2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C24H26N6O/c1-15(2)12-13-26-24(31)20-21-23(29-19-7-5-4-6-18(19)28-21)30(22(20)25)27-14-17-10-8-16(3)9-11-17/h4-11,14-15H,12-13,25H2,1-3H3,(H,26,31)
InChIKeyVYQRVCGXYDHRJM-UHFFFAOYSA-N
XLogP4.13
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3806719
2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1389123
2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6879192
2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880625
2-amino-1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649154
2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 136846318
2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6887656
2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880717
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-butyl-1-[(4-ethoxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3450629
2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6889289

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 4317659) is 2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Cc1ccc(C=Nn2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1.
What is the InChIKey of 2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is VYQRVCGXYDHRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-15(2)12-13-26-24(31)20-21-23(29-19-7-5-4-6-18(19)28-21)30(22(20)25)27-14-17-10-8-16(3)9-11-17/h4-11,14-15H,12-13,25H2,1-3H3,(H,26,31).
What are the key properties of 2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 4317659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).