2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C23H25N7O2 — CID 6880719

IUPAC2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C23H25N7O2/c1-29(2)16-10-8-15(9-11-16)14-26-30-21(24)19(23(31)25-12-13-32-3)20-22(30)28-18-7-5-4-6-17(18)27-20/h4-11,14H,12-13,24H2,1-3H3,(H,25,31)/b26-14+
InChIKeyXDYNVDKNWDUGTQ-VULFUBBASA-N
MW431.50 g/mol
LogP2.49
Rot. Bonds7

About 2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6880719) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6880719
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C23H25N7O2/c1-29(2)16-10-8-15(9-11-16)14-26-30-21(24)19(23(31)25-12-13-32-3)20-22(30)28-18-7-5-4-6-17(18)27-20/h4-11,14H,12-13,24H2,1-3H3,(H,25,31)/b26-14+
InChIKeyXDYNVDKNWDUGTQ-VULFUBBASA-N
XLogP2.49
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6880719) is 2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is COCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is XDYNVDKNWDUGTQ-VULFUBBASA-N. The full InChI is InChI=1S/C23H25N7O2/c1-29(2)16-10-8-15(9-11-16)14-26-30-21(24)19(23(31)25-12-13-32-3)20-22(30)28-18-7-5-4-6-17(18)27-20/h4-11,14H,12-13,24H2,1-3H3,(H,25,31)/b26-14+.
What are the key properties of 2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6880719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).