[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

C19H21N2O4+ — CID 8897989

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH2+][C@@H](C)c1ccccc1)OCO2
InChIInChI=1S/C19H20N2O4/c1-12(14-6-4-3-5-7-14)20-10-19(23)21-16-9-18-17(24-11-25-18)8-15(16)13(2)22/h3-9,12,20H,10-11H2,1-2H3,(H,21,23)/p+1/t12-/m0/s1
InChIKeyDGUQGYRQUSESND-LBPRGKRZSA-O
MW341.39 g/mol
LogP1.88
Rot. Bonds6

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (PubChem CID 8897989) has the molecular formula C19H21N2O4+ and a molecular weight of 341.39 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
PubChem CID8897989
Molecular FormulaC19H21N2O4+
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH2+][C@@H](C)c1ccccc1)OCO2
InChIInChI=1S/C19H20N2O4/c1-12(14-6-4-3-5-7-14)20-10-19(23)21-16-9-18-17(24-11-25-18)8-15(16)13(2)22/h3-9,12,20H,10-11H2,1-2H3,(H,21,23)/p+1/t12-/m0/s1
InChIKeyDGUQGYRQUSESND-LBPRGKRZSA-O
XLogP1.88
TPSA81.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium with MolForge

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Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium
CID 8545731
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
CID 46797259
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191759
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132723
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
CID 7784900
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 9115796
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223352
[2-(2,4-difluoroanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2684101

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (CID 8897989) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is CC(=O)c1cc2c(cc1NC(=O)C[NH2+][C@@H](C)c1ccccc1)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The InChIKey is DGUQGYRQUSESND-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H20N2O4/c1-12(14-6-4-3-5-7-14)20-10-19(23)21-16-9-18-17(24-11-25-18)8-15(16)13(2)22/h3-9,12,20H,10-11H2,1-2H3,(H,21,23)/p+1/t12-/m0/s1.
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium has a molecular weight of 341.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 8897989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).