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

C33H38N6O4 — CID 10531338

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

4-[(E)-3-[[2-[3-[[2-(dimethylamino)-1-methylbenzimidazol-4-yl]oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10531338) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[3-[[2-(dimethylamino)-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-(dimethylamino)-1-methylbenzimidazol-4-yl]oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 10531338
• Molecular Formula: C33H38N6O4
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.30
• IUPAC Name: 4-[(E)-3-[[2-[3-[[2-(dimethylamino)-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(N(C)C)n4C)c2C)cc1
• InChI: InChI=1S/C33H38N6O4/c1-21-11-17-26(22(2)25(21)20-43-28-10-8-9-27-31(28)36-33(37(4)5)39(27)7)38(6)30(41)19-35-29(40)18-14-23-12-15-24(16-13-23)32(42)34-3/h8-18H,19-20H2,1-7H3,(H,34,42)(H,35,40)/b18-14+
• InChIKey: MKFKIDJMFXAQFH-NBVRZTHBSA-N
• XLogP: 3.99
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.99
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-(dimethylamino)-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-(dimethylamino)-1-methylbenzimidazol-4-yl]oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10531338) is 4-[(E)-3-[[2-[3-[[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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(N(C)C)n4C)c2C)cc1.

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

The InChIKey is MKFKIDJMFXAQFH-NBVRZTHBSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-21-11-17-26(22(2)25(21)20-43-28-10-8-9-27-31(28)36-33(37(4)5)39(27)7)38(6)30(41)19-35-29(40)18-14-23-12-15-24(16-13-23)32(42)34-3/h8-18H,19-20H2,1-7H3,(H,34,42)(H,35,40)/b18-14+.

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

4-[(E)-3-[[2-[3-[[2-(dimethylamino)-1-methylbenzimidazol-4-yl]oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 582.71 g/mol, XLogP of 3.99, 10 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-(dimethylamino)-1-methylbenzimidazol-4-yl]oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10531338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).