N-[(E)-[2-(2-amino-2-oxoethoxy)-4-(dimethylamino)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C29H31N5O5 — CID 126407729

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

N-[(E)-[2-(2-amino-2-oxoethoxy)-4-(dimethylamino)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126407729) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[(E)-[2-(2-amino-2-oxoethoxy)-4-(dimethylamino)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2-(2-amino-2-oxoethoxy)-4-(dimethylamino)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126407729
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: N-[(E)-[2-(2-amino-2-oxoethoxy)-4-(dimethylamino)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(N(C)C)cc3OCC(N)=O)o2)cc1
• InChI: InChI=1S/C29H31N5O5/c1-19-5-6-20(2)34(19)22-9-11-24(12-10-22)37-17-25-13-14-26(39-25)29(36)32-31-16-21-7-8-23(33(3)4)15-27(21)38-18-28(30)35/h5-16H,17-18H2,1-4H3,(H2,30,35)(H,32,36)/b31-16+
• InChIKey: MHSVCFSZWYIIFB-WCMJOSRZSA-N
• XLogP: 3.96
• TPSA: 124.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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)-[2-(2-amino-2-oxoethoxy)-4-(dimethylamino)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[2-(2-amino-2-oxoethoxy)-4-(dimethylamino)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126407729) is N-[(E)-[2-(2-amino-2-oxoethoxy)-4-(dimethylamino)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[2-(2-amino-2-oxoethoxy)-4-(dimethylamino)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(N(C)C)cc3OCC(N)=O)o2)cc1.

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

The InChIKey is MHSVCFSZWYIIFB-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-19-5-6-20(2)34(19)22-9-11-24(12-10-22)37-17-25-13-14-26(39-25)29(36)32-31-16-21-7-8-23(33(3)4)15-27(21)38-18-28(30)35/h5-16H,17-18H2,1-4H3,(H2,30,35)(H,32,36)/b31-16+.

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

N-[(E)-[2-(2-amino-2-oxoethoxy)-4-(dimethylamino)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-(2-amino-2-oxoethoxy)-4-(dimethylamino)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126407729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).