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

C33H35N5O5 — CID 10555263

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

4-[(E)-3-[[2-[3-[(2-acetyl-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10555263) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[3-[(2-acetyl-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-acetyl-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 10555263
• Molecular Formula: C33H35N5O5
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.26
• IUPAC Name: 4-[(E)-3-[[2-[3-[(2-acetyl-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(C(C)=O)n4C)c2C)cc1
• InChI: InChI=1S/C33H35N5O5/c1-20-10-16-26(21(2)25(20)19-43-28-9-7-8-27-31(28)36-32(22(3)39)38(27)6)37(5)30(41)18-35-29(40)17-13-23-11-14-24(15-12-23)33(42)34-4/h7-17H,18-19H2,1-6H3,(H,34,42)(H,35,40)/b17-13+
• InChIKey: LOGVWGMPZRXUJM-GHRIWEEISA-N
• XLogP: 4.12
• TPSA: 122.63 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	581.67
LogP ≤ 5	4.12
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-acetyl-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-acetyl-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10555263) is 4-[(E)-3-[[2-[3-[(2-acetyl-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-acetyl-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-acetyl-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(C(C)=O)n4C)c2C)cc1.

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

The InChIKey is LOGVWGMPZRXUJM-GHRIWEEISA-N. The full InChI is InChI=1S/C33H35N5O5/c1-20-10-16-26(21(2)25(20)19-43-28-9-7-8-27-31(28)36-32(22(3)39)38(27)6)37(5)30(41)18-35-29(40)17-13-23-11-14-24(15-12-23)33(42)34-4/h7-17H,18-19H2,1-6H3,(H,34,42)(H,35,40)/b17-13+.

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

4-[(E)-3-[[2-[3-[(2-acetyl-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 581.67 g/mol, XLogP of 4.12, 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-acetyl-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10555263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).