2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C21H21N7O — CID 6881141

About 2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6881141) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 6881141
• Molecular Formula: C21H21N7O
• Molecular Weight: 387.45 g/mol
• Exact Mass: 387.18
• IUPAC Name: 2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: CCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
• InChI: InChI=1S/C21H21N7O/c1-2-3-11-24-21(29)17-18-20(27-16-10-5-4-9-15(16)26-18)28(19(17)22)25-13-14-8-6-7-12-23-14/h4-10,12-13H,2-3,11,22H2,1H3,(H,24,29)/b25-13+
• InChIKey: UCYLZPBYKHEDGP-DHRITJCHSA-N
• XLogP: 2.97
• TPSA: 111.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.45
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6881141) is 2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is CCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12.

What is the InChIKey of 2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is UCYLZPBYKHEDGP-DHRITJCHSA-N. The full InChI is InChI=1S/C21H21N7O/c1-2-3-11-24-21(29)17-18-20(27-16-10-5-4-9-15(16)26-18)28(19(17)22)25-13-14-8-6-7-12-23-14/h4-10,12-13H,2-3,11,22H2,1H3,(H,24,29)/b25-13+.

What are the key properties of 2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6881141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).