N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C23H29N3O4+2 — CID 9257321

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH+]1CC[NH+](Cc3ccccc3C)CC1)OCO2
InChIInChI=1S/C23H27N3O4/c1-16-5-3-4-6-18(16)13-25-7-9-26(10-8-25)14-23(28)24-20-12-22-21(29-15-30-22)11-19(20)17(2)27/h3-6,11-12H,7-10,13-15H2,1-2H3,(H,24,28)/p+2
InChIKeyVEFCPCVAEKSVHL-UHFFFAOYSA-P
MW411.50 g/mol
LogP-0.15
Rot. Bonds6

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9257321) has the molecular formula C23H29N3O4+2 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9257321
Molecular FormulaC23H29N3O4+2
Molecular Weight411.50 g/mol
Exact Mass411.21
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH+]1CC[NH+](Cc3ccccc3C)CC1)OCO2
InChIInChI=1S/C23H27N3O4/c1-16-5-3-4-6-18(16)13-25-7-9-26(10-8-25)14-23(28)24-20-12-22-21(29-15-30-22)11-19(20)17(2)27/h3-6,11-12H,7-10,13-15H2,1-2H3,(H,24,28)/p+2
InChIKeyVEFCPCVAEKSVHL-UHFFFAOYSA-P
XLogP-0.15
TPSA73.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-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-ium-1-yl]acetamide
CID 8725717
N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257531
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725718
N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257348
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8899390
N-(2-ethylphenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8596337
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436533
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxyanilino)acetamide
CID 9345383
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-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 6955993

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9257321) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is CC(=O)c1cc2c(cc1NC(=O)C[NH+]1CC[NH+](Cc3ccccc3C)CC1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is VEFCPCVAEKSVHL-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H27N3O4/c1-16-5-3-4-6-18(16)13-25-7-9-26(10-8-25)14-23(28)24-20-12-22-21(29-15-30-22)11-19(20)17(2)27/h3-6,11-12H,7-10,13-15H2,1-2H3,(H,24,28)/p+2.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 411.50 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9257321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).