N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide

C33H35N5O4 — CID 19603311

About N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide

N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide (PubChem CID 19603311) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide
• PubChem CID: 19603311
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide
• SMILES: CCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cc1
• InChI: InChI=1S/C33H35N5O4/c1-6-34-33(41)25-14-11-24(12-15-25)13-17-30(39)36-19-31(40)38(5)28-16-10-21(2)26(23(28)4)20-42-29-9-7-8-27-32(29)37-22(3)18-35-27/h7-18H,6,19-20H2,1-5H3,(H,34,41)(H,36,39)/b17-13+
• InChIKey: YARMQAHELLCSMY-GHRIWEEISA-N
• XLogP: 4.68
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?

The IUPAC name of N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide (CID 19603311) is N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide.

What is the SMILES notation for N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?

The canonical SMILES for N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide is CCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cc1.

What is the InChIKey of N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?

The InChIKey is YARMQAHELLCSMY-GHRIWEEISA-N. The full InChI is InChI=1S/C33H35N5O4/c1-6-34-33(41)25-14-11-24(12-15-25)13-17-30(39)36-19-31(40)38(5)28-16-10-21(2)26(23(28)4)20-42-29-9-7-8-27-32(29)37-22(3)18-35-27/h7-18H,6,19-20H2,1-5H3,(H,34,41)(H,36,39)/b17-13+.

What are the key properties of N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?

N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide has a molecular weight of 565.67 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide is sourced from PubChem (CID 19603311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).