N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide

C22H26N3O4+ — CID 8725717

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH+]1CCN(c3ccccc3C)CC1)OCO2
InChIInChI=1S/C22H25N3O4/c1-15-5-3-4-6-19(15)25-9-7-24(8-10-25)13-22(27)23-18-12-21-20(28-14-29-21)11-17(18)16(2)26/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,27)/p+1
InChIKeyHERQHMFWTRLNQD-UHFFFAOYSA-O
MW396.47 g/mol
LogP1.27
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8725717) has the molecular formula C22H26N3O4+ and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8725717
Molecular FormulaC22H26N3O4+
Molecular Weight396.47 g/mol
Exact Mass396.19
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH+]1CCN(c3ccccc3C)CC1)OCO2
InChIInChI=1S/C22H25N3O4/c1-15-5-3-4-6-19(15)25-9-7-24(8-10-25)13-22(27)23-18-12-21-20(28-14-29-21)11-17(18)16(2)26/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,27)/p+1
InChIKeyHERQHMFWTRLNQD-UHFFFAOYSA-O
XLogP1.27
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide 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

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725718
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257321
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8726255
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8899390
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
CID 7784900
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161884
N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8725061
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132242
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7243136
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide (CID 8725717) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide is CC(=O)c1cc2c(cc1NC(=O)C[NH+]1CCN(c3ccccc3C)CC1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is HERQHMFWTRLNQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O4/c1-15-5-3-4-6-19(15)25-9-7-24(8-10-25)13-22(27)23-18-12-21-20(28-14-29-21)11-17(18)16(2)26/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,27)/p+1.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8725717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).