methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate

C32H40N4O3 — CID 69028843

About methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate

methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate (PubChem CID 69028843) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate
• PubChem CID: 69028843
• Molecular Formula: C32H40N4O3
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.31
• IUPAC Name: methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate
• SMILES: C=C(CN(C)CCNC)CN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(C(=O)OC)c1
• InChI: InChI=1S/C32H40N4O3/c1-25(23-35(3)21-19-33-2)24-36(32(38)34-29-17-11-16-28(22-29)31(37)39-4)20-18-30(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-17,22,30,33H,1,18-21,23-24H2,2-4H3,(H,34,38)
• InChIKey: VLKJJFXFZYTPHG-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate?

The IUPAC name of methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate (CID 69028843) is methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate.

What is the SMILES notation for methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate?

The canonical SMILES for methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate is C=C(CN(C)CCNC)CN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(C(=O)OC)c1.

What is the InChIKey of methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate?

The InChIKey is VLKJJFXFZYTPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-25(23-35(3)21-19-33-2)24-36(32(38)34-29-17-11-16-28(22-29)31(37)39-4)20-18-30(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-17,22,30,33H,1,18-21,23-24H2,2-4H3,(H,34,38).

What are the key properties of methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate?

methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate has a molecular weight of 528.70 g/mol, XLogP of 5.24, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 69028843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).