(E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide

C31H38N4O5 — CID 20785978

About (E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide (PubChem CID 20785978) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide
• PubChem CID: 20785978
• Molecular Formula: C31H38N4O5
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.28
• IUPAC Name: (E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide
• SMILES: COc1cc(N(CCN2CCOCC2)Cc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC
• InChI: InChI=1S/C31H38N4O5/c1-37-28-20-25(21-29(38-2)31(28)39-3)35(15-14-34-16-18-40-19-17-34)22-24-10-8-23(9-11-24)12-13-30(36)33-27-7-5-4-6-26(27)32/h4-13,20-21H,14-19,22,32H2,1-3H3,(H,33,36)/b13-12+
• InChIKey: UAYDWXWVZWHIEW-OUKQBFOZSA-N
• XLogP: 4.29
• TPSA: 98.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide (CID 20785978) is (E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide is COc1cc(N(CCN2CCOCC2)Cc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC.

What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide?

The InChIKey is UAYDWXWVZWHIEW-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-37-28-20-25(21-29(38-2)31(28)39-3)35(15-14-34-16-18-40-19-17-34)22-24-10-8-23(9-11-24)12-13-30(36)33-27-7-5-4-6-26(27)32/h4-13,20-21H,14-19,22,32H2,1-3H3,(H,33,36)/b13-12+.

What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide?

(E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide has a molecular weight of 546.67 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-aminophenyl)-3-[4-[[3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)anilino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 20785978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).