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

C23H24N6O2 — CID 1389123

IUPAC2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(N)n(N=Cc2cccc(O)c2)c2nc3ccccc3nc12
InChIInChI=1S/C23H24N6O2/c1-14(2)10-11-25-23(31)19-20-22(28-18-9-4-3-8-17(18)27-20)29(21(19)24)26-13-15-6-5-7-16(30)12-15/h3-9,12-14,30H,10-11,24H2,1-2H3,(H,25,31)
InChIKeyDTFCAGHVHLXPTI-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.53
Rot. Bonds6

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

2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 1389123) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID1389123
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(N)n(N=Cc2cccc(O)c2)c2nc3ccccc3nc12
InChIInChI=1S/C23H24N6O2/c1-14(2)10-11-25-23(31)19-20-22(28-18-9-4-3-8-17(18)27-20)29(21(19)24)26-13-15-6-5-7-16(30)12-15/h3-9,12-14,30H,10-11,24H2,1-2H3,(H,25,31)
InChIKeyDTFCAGHVHLXPTI-UHFFFAOYSA-N
XLogP3.53
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4317659
2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6294704
2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6879192
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-1-[(E)-(3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881071
2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880835
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868791
2-amino-N-cyclopentyl-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868636
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649128
2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868193
2-amino-N-butyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880690

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 1389123) is 2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)CCNC(=O)c1c(N)n(N=Cc2cccc(O)c2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is DTFCAGHVHLXPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-14(2)10-11-25-23(31)19-20-22(28-18-9-4-3-8-17(18)27-20)29(21(19)24)26-13-15-6-5-7-16(30)12-15/h3-9,12-14,30H,10-11,24H2,1-2H3,(H,25,31).
What are the key properties of 2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 1389123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).