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

C24H23N2O4+ — CID 8545731

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH2+]C(c1ccccc1)c1ccccc1)OCO2
InChIInChI=1S/C24H22N2O4/c1-16(27)19-12-21-22(30-15-29-21)13-20(19)26-23(28)14-25-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,24-25H,14-15H2,1H3,(H,26,28)/p+1
InChIKeyKQIGHOYRKCIWIA-UHFFFAOYSA-O
MW403.46 g/mol
LogP2.91
Rot. Bonds7

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

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium (PubChem CID 8545731) has the molecular formula C24H23N2O4+ and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium
PubChem CID8545731
Molecular FormulaC24H23N2O4+
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH2+]C(c1ccccc1)c1ccccc1)OCO2
InChIInChI=1S/C24H22N2O4/c1-16(27)19-12-21-22(30-15-29-21)13-20(19)26-23(28)14-25-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,24-25H,14-15H2,1H3,(H,26,28)/p+1
InChIKeyKQIGHOYRKCIWIA-UHFFFAOYSA-O
XLogP2.91
TPSA81.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8897989
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
CID 46797259
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132723
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191759
[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
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223352
(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-(2-methoxyanilino)acetamide
CID 9345383

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium (CID 8545731) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium is CC(=O)c1cc2c(cc1NC(=O)C[NH2+]C(c1ccccc1)c1ccccc1)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium?
The InChIKey is KQIGHOYRKCIWIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N2O4/c1-16(27)19-12-21-22(30-15-29-21)13-20(19)26-23(28)14-25-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,24-25H,14-15H2,1H3,(H,26,28)/p+1.
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium has a molecular weight of 403.46 g/mol, XLogP of 2.91, 7 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]-benzhydrylazanium is sourced from PubChem (CID 8545731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).