[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium

C23H25N2O4+ — CID 8755923

About [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium (PubChem CID 8755923) has the molecular formula C23H25N2O4+ and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium.

Molecular Properties

• Compound Name: [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
• PubChem CID: 8755923
• Molecular Formula: C23H25N2O4+
• Molecular Weight: 393.46 g/mol
• Exact Mass: 393.18
• IUPAC Name: [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
• SMILES: C[C@@H](NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccco1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H24N2O4/c1-16(18-9-10-19-21(14-18)29-13-12-28-19)25-22(26)15-24-23(20-8-5-11-27-20)17-6-3-2-4-7-17/h2-11,14,16,23-24H,12-13,15H2,1H3,(H,25,26)/p+1/t16-,23+/m1/s1
• InChIKey: QJOYFEZQKCPRBB-MWTRTKDXSA-O
• XLogP: 2.58
• TPSA: 77.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.46
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
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]-[(S)-furan-2-yl(phenyl)methyl]azanium?

The IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium (CID 8755923) is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium.

What is the SMILES notation for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?

The canonical SMILES for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium is C[C@@H](NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccco1)c1ccc2c(c1)OCCO2.

What is the InChIKey of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?

The InChIKey is QJOYFEZQKCPRBB-MWTRTKDXSA-O. The full InChI is InChI=1S/C23H24N2O4/c1-16(18-9-10-19-21(14-18)29-13-12-28-19)25-22(26)15-24-23(20-8-5-11-27-20)17-6-3-2-4-7-17/h2-11,14,16,23-24H,12-13,15H2,1H3,(H,25,26)/p+1/t16-,23+/m1/s1.

What are the key properties of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium has a molecular weight of 393.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 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]-[(S)-furan-2-yl(phenyl)methyl]azanium is sourced from PubChem (CID 8755923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).