[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium

C20H24N3O4+ — CID 7509403

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium (PubChem CID 7509403) has the molecular formula C20H24N3O4+ and a molecular weight of 370.43 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium.

Molecular Properties

• Compound Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium
• PubChem CID: 7509403
• Molecular Formula: C20H24N3O4+
• Molecular Weight: 370.43 g/mol
• Exact Mass: 370.18
• IUPAC Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium
• SMILES: CNC(=O)NC(=O)[C@@H](c1ccccc1)[NH+](C)C[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C20H23N3O4/c1-21-20(25)22-19(24)18(14-8-4-3-5-9-14)23(2)12-15-13-26-16-10-6-7-11-17(16)27-15/h3-11,15,18H,12-13H2,1-2H3,(H2,21,22,24,25)/p+1/t15-,18-/m1/s1
• InChIKey: YZIZUIKCOVMDGM-CRAIPNDOSA-O
• XLogP: 0.54
• TPSA: 81.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.43
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium?

The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium (CID 7509403) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium.

What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium?

The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium is CNC(=O)NC(=O)[C@@H](c1ccccc1)[NH+](C)C[C@@H]1COc2ccccc2O1.

What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium?

The InChIKey is YZIZUIKCOVMDGM-CRAIPNDOSA-O. The full InChI is InChI=1S/C20H23N3O4/c1-21-20(25)22-19(24)18(14-8-4-3-5-9-14)23(2)12-15-13-26-16-10-6-7-11-17(16)27-15/h3-11,15,18H,12-13H2,1-2H3,(H2,21,22,24,25)/p+1/t15-,18-/m1/s1.

What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium?

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium has a molecular weight of 370.43 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium is sourced from PubChem (CID 7509403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).