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

C33H37N5O5 — CID 10627129

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

4-[(E)-3-[[2-[3-[[2-(methoxymethyl)-1-methylbenzimidazol-4-yl]oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10627129) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[3-[[2-(methoxymethyl)-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-(methoxymethyl)-1-methylbenzimidazol-4-yl]oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 10627129
• Molecular Formula: C33H37N5O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.28
• IUPAC Name: 4-[(E)-3-[[2-[3-[[2-(methoxymethyl)-1-methylbenzimidazol-4-yl]oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(COC)n4C)c2C)cc1
• InChI: InChI=1S/C33H37N5O5/c1-21-10-16-26(22(2)25(21)19-43-28-9-7-8-27-32(28)36-29(20-42-6)37(27)4)38(5)31(40)18-35-30(39)17-13-23-11-14-24(15-12-23)33(41)34-3/h7-17H,18-20H2,1-6H3,(H,34,41)(H,35,39)/b17-13+
• InChIKey: XEKXLZMTJOGXDK-GHRIWEEISA-N
• XLogP: 4.07
• 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	4.07
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-(methoxymethyl)-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-(methoxymethyl)-1-methylbenzimidazol-4-yl]oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10627129) is 4-[(E)-3-[[2-[3-[[2-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1-methylbenzimidazol-4-yl]oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(COC)n4C)c2C)cc1.

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

The InChIKey is XEKXLZMTJOGXDK-GHRIWEEISA-N. The full InChI is InChI=1S/C33H37N5O5/c1-21-10-16-26(22(2)25(21)19-43-28-9-7-8-27-32(28)36-29(20-42-6)37(27)4)38(5)31(40)18-35-30(39)17-13-23-11-14-24(15-12-23)33(41)34-3/h7-17H,18-20H2,1-6H3,(H,34,41)(H,35,39)/b17-13+.

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

4-[(E)-3-[[2-[3-[[2-(methoxymethyl)-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 4.07, 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-(methoxymethyl)-1-methylbenzimidazol-4-yl]oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10627129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).