N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C27H30N4O4 — CID 124551754

About N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 124551754) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 124551754
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)o1
• InChI: InChI=1S/C27H30N4O4/c1-5-30(6-2)26-16-14-23(35-26)17-28-29-27(32)25-15-13-24(34-25)18-33-22-11-9-21(10-12-22)31-19(3)7-8-20(31)4/h7-17H,5-6,18H2,1-4H3,(H,29,32)/b28-17+
• InChIKey: PXKQLXDBRVQUCN-OGLMXYFKSA-N
• XLogP: 5.47
• TPSA: 85.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_furan_A(15)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 124551754) is N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)o1.

What is the InChIKey of N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is PXKQLXDBRVQUCN-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-5-30(6-2)26-16-14-23(35-26)17-28-29-27(32)25-15-13-24(34-25)18-33-22-11-9-21(10-12-22)31-19(3)7-8-20(31)4/h7-17H,5-6,18H2,1-4H3,(H,29,32)/b28-17+.

What are the key properties of N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 124551754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).