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

C24H26N6O — CID 3806719

IUPAC2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCCCNC(=O)c1c(N)n(N=Cc2ccc(C)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H26N6O/c1-3-4-7-14-26-24(31)20-21-23(29-19-9-6-5-8-18(19)28-21)30(22(20)25)27-15-17-12-10-16(2)11-13-17/h5-6,8-13,15H,3-4,7,14,25H2,1-2H3,(H,26,31)
InChIKeyZFDTYYZPPDBYEE-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.28
Rot. Bonds7

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

2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 3806719) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID3806719
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCCCNC(=O)c1c(N)n(N=Cc2ccc(C)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H26N6O/c1-3-4-7-14-26-24(31)20-21-23(29-19-9-6-5-8-18(19)28-21)30(22(20)25)27-15-17-12-10-16(2)11-13-17/h5-6,8-13,15H,3-4,7,14,25H2,1-2H3,(H,26,31)
InChIKeyZFDTYYZPPDBYEE-UHFFFAOYSA-N
XLogP4.28
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.28
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-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880717
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-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-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6887656
methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6184070
2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6889289
2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880719
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649128
methyl 4-[(E)-[2-amino-3-(benzylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6880684

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 3806719) is 2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide is CCCCCNC(=O)c1c(N)n(N=Cc2ccc(C)cc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is ZFDTYYZPPDBYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-3-4-7-14-26-24(31)20-21-23(29-19-9-6-5-8-18(19)28-21)30(22(20)25)27-15-17-12-10-16(2)11-13-17/h5-6,8-13,15H,3-4,7,14,25H2,1-2H3,(H,26,31).
What are the key properties of 2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 3806719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).