2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide

C24H33N3O3+2 — CID 8531534

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(C)cc1
InChIInChI=1S/C24H31N3O3/c1-3-21(20-7-4-18(2)5-8-20)25-24(28)16-27-12-10-26(11-13-27)15-19-6-9-22-23(14-19)30-17-29-22/h4-9,14,21H,3,10-13,15-17H2,1-2H3,(H,25,28)/p+2/t21-/m1/s1
InChIKeyRRHOSJSTYMENRT-OAQYLSRUSA-P
MW411.55 g/mol
LogP0.27
Rot. Bonds7

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide (PubChem CID 8531534) has the molecular formula C24H33N3O3+2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
PubChem CID8531534
Molecular FormulaC24H33N3O3+2
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(C)cc1
InChIInChI=1S/C24H31N3O3/c1-3-21(20-7-4-18(2)5-8-20)25-24(28)16-27-12-10-26(11-13-27)15-19-6-9-22-23(14-19)30-17-29-22/h4-9,14,21H,3,10-13,15-17H2,1-2H3,(H,25,28)/p+2/t21-/m1/s1
InChIKeyRRHOSJSTYMENRT-OAQYLSRUSA-P
XLogP0.27
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8546633
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide
CID 8559841
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389903
methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate
CID 8559500
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 8531461
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8531553
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 8529020
4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 8531390
2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 8583610

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide (CID 8531534) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide is CC[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(C)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide?
The InChIKey is RRHOSJSTYMENRT-OAQYLSRUSA-P. The full InChI is InChI=1S/C24H31N3O3/c1-3-21(20-7-4-18(2)5-8-20)25-24(28)16-27-12-10-26(11-13-27)15-19-6-9-22-23(14-19)30-17-29-22/h4-9,14,21H,3,10-13,15-17H2,1-2H3,(H,25,28)/p+2/t21-/m1/s1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide has a molecular weight of 411.55 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 8531534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).