4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C33H37N5O5 — CID 11801411

About 4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 11801411) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 11801411
• Molecular Formula: C33H37N5O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.28
• IUPAC Name: 4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• SMILES: CCOc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3C)cccc2n1C
• InChI: InChI=1S/C33H37N5O5/c1-7-42-33-36-31-27(38(33)6)9-8-10-28(31)43-20-25-21(2)11-17-26(22(25)3)37(5)30(40)19-35-29(39)18-14-23-12-15-24(16-13-23)32(41)34-4/h8-18H,7,19-20H2,1-6H3,(H,34,41)(H,35,39)/b18-14+
• InChIKey: OYGXRMUXXLTYPE-NBVRZTHBSA-N
• XLogP: 4.32
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The IUPAC name of 4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 11801411) is 4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

What is the SMILES notation for 4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The canonical SMILES for 4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CCOc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3C)cccc2n1C.

What is the InChIKey of 4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The InChIKey is OYGXRMUXXLTYPE-NBVRZTHBSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-7-42-33-36-31-27(38(33)6)9-8-10-28(31)43-20-25-21(2)11-17-26(22(25)3)37(5)30(40)19-35-29(39)18-14-23-12-15-24(16-13-23)32(41)34-4/h8-18H,7,19-20H2,1-6H3,(H,34,41)(H,35,39)/b18-14+.

What are the key properties of 4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 583.69 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[2-[3-[(2-ethoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 11801411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).