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

C32H35N5O5 — CID 10721752

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

4-[(E)-3-[[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10721752) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[3-[(2-methoxy-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-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 10721752
• Molecular Formula: C32H35N5O5
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: 4-[(E)-3-[[2-[3-[(2-methoxy-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(OC)n4C)c2C)cc1
• InChI: InChI=1S/C32H35N5O5/c1-20-10-16-25(21(2)24(20)19-42-27-9-7-8-26-30(27)35-32(41-6)37(26)5)36(4)29(39)18-34-28(38)17-13-22-11-14-23(15-12-22)31(40)33-3/h7-17H,18-19H2,1-6H3,(H,33,40)(H,34,38)/b17-13+
• InChIKey: SQIANEOMJSGANJ-GHRIWEEISA-N
• XLogP: 3.93
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.93
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-methoxy-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-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10721752) is 4-[(E)-3-[[2-[3-[(2-methoxy-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-methoxy-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-methoxy-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(OC)n4C)c2C)cc1.

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

The InChIKey is SQIANEOMJSGANJ-GHRIWEEISA-N. The full InChI is InChI=1S/C32H35N5O5/c1-20-10-16-25(21(2)24(20)19-42-27-9-7-8-26-30(27)35-32(41-6)37(26)5)36(4)29(39)18-34-28(38)17-13-22-11-14-23(15-12-22)31(40)33-3/h7-17H,18-19H2,1-6H3,(H,33,40)(H,34,38)/b17-13+.

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

4-[(E)-3-[[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 569.66 g/mol, XLogP of 3.93, 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-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10721752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).