N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

C20H22F2N3O4+ — CID 8015411

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)CC2)cc1
InChIInChI=1S/C20H21F2N3O4/c1-27-16-5-3-15(4-6-16)25-10-8-24(9-11-25)13-19(26)23-14-2-7-17-18(12-14)29-20(21,22)28-17/h2-7,12H,8-11,13H2,1H3,(H,23,26)/p+1
InChIKeyNWJFMDVTBBEUSR-UHFFFAOYSA-O
MW406.41 g/mol
LogP1.36
Rot. Bonds5

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8015411) has the molecular formula C20H22F2N3O4+ and a molecular weight of 406.41 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8015411
Molecular FormulaC20H22F2N3O4+
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)CC2)cc1
InChIInChI=1S/C20H21F2N3O4/c1-27-16-5-3-15(4-6-16)25-10-8-24(9-11-25)13-19(26)23-14-2-7-17-18(12-14)29-20(21,22)28-17/h2-7,12H,8-11,13H2,1H3,(H,23,26)/p+1
InChIKeyNWJFMDVTBBEUSR-UHFFFAOYSA-O
XLogP1.36
TPSA64.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 2483117
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8725061
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2062138
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8545985
N,N-diethyl-4-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide
CID 8587287
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8592436
N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587427
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 9131234
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7243136
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 3703732
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 8007888

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8015411) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1ccc(N2CC[NH+](CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)CC2)cc1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is NWJFMDVTBBEUSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F2N3O4/c1-27-16-5-3-15(4-6-16)25-10-8-24(9-11-25)13-19(26)23-14-2-7-17-18(12-14)29-20(21,22)28-17/h2-7,12H,8-11,13H2,1H3,(H,23,26)/p+1.
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 406.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8015411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).