N,N-dimethyl-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 11801083

About N,N-dimethyl-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,N-dimethyl-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 11801083) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is N,N-dimethyl-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,N-dimethyl-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: 11801083
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: N,N-dimethyl-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: Cc1cnc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C)c2n1
• InChI: InChI=1S/C33H35N5O4/c1-21-10-16-28(23(3)26(21)20-42-29-9-7-8-27-32(29)36-22(2)18-34-27)38(6)31(40)19-35-30(39)17-13-24-11-14-25(15-12-24)33(41)37(4)5/h7-18H,19-20H2,1-6H3,(H,35,39)/b17-13+
• InChIKey: LJFLJRTZNKPNKB-GHRIWEEISA-N
• XLogP: 4.63
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
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,N-dimethyl-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,N-dimethyl-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 11801083) is N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-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 Cc1cnc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C)c2n1.

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

What are the key properties of N,N-dimethyl-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,N-dimethyl-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 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-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 11801083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).