N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C32H34N4O6 — CID 126408702

About N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126408702) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126408702
• Molecular Formula: C32H34N4O6
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.25
• IUPAC Name: N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: C=CCc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(OCC)c1OCC(N)=O
• InChI: InChI=1S/C32H34N4O6/c1-5-7-24-16-23(17-29(39-6-2)31(24)41-20-30(33)37)18-34-35-32(38)28-15-14-27(42-28)19-40-26-12-10-25(11-13-26)36-21(3)8-9-22(36)4/h5,8-18H,1,6-7,19-20H2,2-4H3,(H2,33,37)(H,35,38)/b34-18+
• InChIKey: PMKUWSUYGWIPMX-FABQOPTDSA-N
• XLogP: 5.02
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	5.02
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126408702) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is C=CCc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(OCC)c1OCC(N)=O.

What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is PMKUWSUYGWIPMX-FABQOPTDSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-5-7-24-16-23(17-29(39-6-2)31(24)41-20-30(33)37)18-34-35-32(38)28-15-14-27(42-28)19-40-26-12-10-25(11-13-26)36-21(3)8-9-22(36)4/h5,8-18H,1,6-7,19-20H2,2-4H3,(H2,33,37)(H,35,38)/b34-18+.

What are the key properties of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 570.65 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126408702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).