methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate

C24H29N3O4 — CID 84567361

About methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate

methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate (PubChem CID 84567361) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
• PubChem CID: 84567361
• Molecular Formula: C24H29N3O4
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.22
• IUPAC Name: methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)CCN(CC(=O)Nc2c(C)cccc2C)C2CC2)c1
• InChI: InChI=1S/C24H29N3O4/c1-16-6-4-7-17(2)23(16)26-22(29)15-27(20-10-11-20)13-12-21(28)25-19-9-5-8-18(14-19)24(30)31-3/h4-9,14,20H,10-13,15H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: IRYZUYUGLCYCLE-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate?

The IUPAC name of methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate (CID 84567361) is methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate.

What is the SMILES notation for methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate?

The canonical SMILES for methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCN(CC(=O)Nc2c(C)cccc2C)C2CC2)c1.

What is the InChIKey of methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate?

The InChIKey is IRYZUYUGLCYCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-16-6-4-7-17(2)23(16)26-22(29)15-27(20-10-11-20)13-12-21(28)25-19-9-5-8-18(14-19)24(30)31-3/h4-9,14,20H,10-13,15H2,1-3H3,(H,25,28)(H,26,29).

What are the key properties of methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate?

methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate has a molecular weight of 423.51 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate is sourced from PubChem (CID 84567361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).