(E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

C23H21Cl2N3O3 — CID 28689032

About (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 28689032) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 28689032
• Molecular Formula: C23H21Cl2N3O3
• Molecular Weight: 458.35 g/mol
• Exact Mass: 457.10
• IUPAC Name: (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: Nc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1N1CCOCC1
• InChI: InChI=1S/C23H21Cl2N3O3/c24-16-11-15(12-17(25)13-16)22-5-2-19(31-22)3-6-23(29)27-18-1-4-21(20(26)14-18)28-7-9-30-10-8-28/h1-6,11-14H,7-10,26H2,(H,27,29)/b6-3+
• InChIKey: CFMYOTYOPSGYSJ-ZZXKWVIFSA-N
• XLogP: 5.32
• TPSA: 80.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.35
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 28689032) is (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is Nc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1N1CCOCC1.

What is the InChIKey of (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is CFMYOTYOPSGYSJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c24-16-11-15(12-17(25)13-16)22-5-2-19(31-22)3-6-23(29)27-18-1-4-21(20(26)14-18)28-7-9-30-10-8-28/h1-6,11-14H,7-10,26H2,(H,27,29)/b6-3+.

What are the key properties of (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

(E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 458.35 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 28689032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).