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

C25H28N6O — CID 6880625

IUPAC2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H28N6O/c1-4-5-14-27-25(32)21-22-24(30-20-9-7-6-8-19(20)29-22)31(23(21)26)28-15-17-10-12-18(13-11-17)16(2)3/h6-13,15-16H,4-5,14,26H2,1-3H3,(H,27,32)/b28-15+
InChIKeyWPZRKEXFIOTGJQ-RWPZCVJISA-N
MW428.54 g/mol
LogP4.70
Rot. Bonds7

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

2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6880625) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6880625
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H28N6O/c1-4-5-14-27-25(32)21-22-24(30-20-9-7-6-8-19(20)29-22)31(23(21)26)28-15-17-10-12-18(13-11-17)16(2)3/h6-13,15-16H,4-5,14,26H2,1-3H3,(H,27,32)/b28-15+
InChIKeyWPZRKEXFIOTGJQ-RWPZCVJISA-N
XLogP4.70
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.70
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'}

Analyze 2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881182
2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4317659
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)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649128
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-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1389123

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6880625) is 2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is CCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is WPZRKEXFIOTGJQ-RWPZCVJISA-N. The full InChI is InChI=1S/C25H28N6O/c1-4-5-14-27-25(32)21-22-24(30-20-9-7-6-8-19(20)29-22)31(23(21)26)28-15-17-10-12-18(13-11-17)16(2)3/h6-13,15-16H,4-5,14,26H2,1-3H3,(H,27,32)/b28-15+.
What are the key properties of 2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 4.70, 7 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-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6880625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).