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

C14H21N3O3+2 — CID 7447465

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESNC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H19N3O3/c15-14(18)9-17-5-3-16(4-6-17)8-11-1-2-12-13(7-11)20-10-19-12/h1-2,7H,3-6,8-10H2,(H2,15,18)/p+2
InChIKeyPJFZSTVTOAARPQ-UHFFFAOYSA-P
MW279.34 g/mol
LogP-2.82
Rot. Bonds4

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 7447465) has the molecular formula C14H21N3O3+2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
PubChem CID7447465
Molecular FormulaC14H21N3O3+2
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESNC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H19N3O3/c15-14(18)9-17-5-3-16(4-6-17)8-11-1-2-12-13(7-11)20-10-19-12/h1-2,7H,3-6,8-10H2,(H2,15,18)/p+2
InChIKeyPJFZSTVTOAARPQ-UHFFFAOYSA-P
XLogP-2.82
TPSA70.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-2.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8546633
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-(2-fluorophenyl)acetamide
CID 6970078
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761
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
4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 8531390
1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide
CID 9169658
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone
CID 7372799
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 8531386
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7123197
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8531534

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide (CID 7447465) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide is NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is PJFZSTVTOAARPQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H19N3O3/c15-14(18)9-17-5-3-16(4-6-17)8-11-1-2-12-13(7-11)20-10-19-12/h1-2,7H,3-6,8-10H2,(H2,15,18)/p+2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 279.34 g/mol, XLogP of -2.82, 4 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]acetamide is sourced from PubChem (CID 7447465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).