[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium

C24H32N3O4+ — CID 8810091

About [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium (PubChem CID 8810091) has the molecular formula C24H32N3O4+ and a molecular weight of 426.54 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium.

Molecular Properties

• Compound Name: [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
• PubChem CID: 8810091
• Molecular Formula: C24H32N3O4+
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.24
• IUPAC Name: [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
• SMILES: CCC[NH+](CC(=O)Nc1ccccc1C)CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H31N3O4/c1-4-11-27(16-24(29)26-20-8-6-5-7-17(20)2)15-23(28)25-18(3)19-9-10-21-22(14-19)31-13-12-30-21/h5-10,14,18H,4,11-13,15-16H2,1-3H3,(H,25,28)(H,26,29)/p+1/t18-/m1/s1
• InChIKey: FYVSGUGUTAGUGR-GOSISDBHSA-O
• XLogP: 1.88
• TPSA: 81.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?

The IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium (CID 8810091) is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium.

What is the SMILES notation for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?

The canonical SMILES for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium is CCC[NH+](CC(=O)Nc1ccccc1C)CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2.

What is the InChIKey of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?

The InChIKey is FYVSGUGUTAGUGR-GOSISDBHSA-O. The full InChI is InChI=1S/C24H31N3O4/c1-4-11-27(16-24(29)26-20-8-6-5-7-17(20)2)15-23(28)25-18(3)19-9-10-21-22(14-19)31-13-12-30-21/h5-10,14,18H,4,11-13,15-16H2,1-3H3,(H,25,28)(H,26,29)/p+1/t18-/m1/s1.

What are the key properties of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium has a molecular weight of 426.54 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium is sourced from PubChem (CID 8810091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).