methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate

C34H41N5O5 — CID 129307380

About methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate

methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate (PubChem CID 129307380) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate
• PubChem CID: 129307380
• Molecular Formula: C34H41N5O5
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.31
• IUPAC Name: methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate
• SMILES: COC(=O)c1ccc(/C(C)=C(/Nc2ccc(C(=O)N(C)OCCN3CCN(C)CC3)c(C)c2)c2ccccc2)c(NC=O)c1
• InChI: InChI=1S/C34H41N5O5/c1-24-21-28(12-14-29(24)33(41)38(4)44-20-19-39-17-15-37(3)16-18-39)36-32(26-9-7-6-8-10-26)25(2)30-13-11-27(34(42)43-5)22-31(30)35-23-40/h6-14,21-23,36H,15-20H2,1-5H3,(H,35,40)/b32-25+
• InChIKey: NFSAXRLOYWJOHW-WGPBWIAQSA-N
• XLogP: 4.60
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate?

The IUPAC name of methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate (CID 129307380) is methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate.

What is the SMILES notation for methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate?

The canonical SMILES for methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate is COC(=O)c1ccc(/C(C)=C(/Nc2ccc(C(=O)N(C)OCCN3CCN(C)CC3)c(C)c2)c2ccccc2)c(NC=O)c1.

What is the InChIKey of methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate?

The InChIKey is NFSAXRLOYWJOHW-WGPBWIAQSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-24-21-28(12-14-29(24)33(41)38(4)44-20-19-39-17-15-37(3)16-18-39)36-32(26-9-7-6-8-10-26)25(2)30-13-11-27(34(42)43-5)22-31(30)35-23-40/h6-14,21-23,36H,15-20H2,1-5H3,(H,35,40)/b32-25+.

What are the key properties of methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate?

methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate has a molecular weight of 599.73 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate is sourced from PubChem (CID 129307380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).