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

C20H22F2N3O3+ — CID 8725061

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1ccccc1N1CC[NH+](CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C20H21F2N3O3/c1-14-4-2-3-5-16(14)25-10-8-24(9-11-25)13-19(26)23-15-6-7-17-18(12-15)28-20(21,22)27-17/h2-7,12H,8-11,13H2,1H3,(H,23,26)/p+1
InChIKeyQBGQLWKYIMTZPM-UHFFFAOYSA-O
MW390.41 g/mol
LogP1.66
Rot. Bonds4

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

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8725061) has the molecular formula C20H22F2N3O3+ and a molecular weight of 390.41 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8725061
Molecular FormulaC20H22F2N3O3+
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1ccccc1N1CC[NH+](CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C20H21F2N3O3/c1-14-4-2-3-5-16(14)25-10-8-24(9-11-25)13-19(26)23-15-6-7-17-18(12-15)28-20(21,22)27-17/h2-7,12H,8-11,13H2,1H3,(H,23,26)/p+1
InChIKeyQBGQLWKYIMTZPM-UHFFFAOYSA-O
XLogP1.66
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8545985
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-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8015411
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2407036
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8704659
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-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8726255
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161884
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6958469
propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8725016
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide (CID 8725061) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide is Cc1ccccc1N1CC[NH+](CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is QBGQLWKYIMTZPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F2N3O3/c1-14-4-2-3-5-16(14)25-10-8-24(9-11-25)13-19(26)23-15-6-7-17-18(12-15)28-20(21,22)27-17/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-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 390.41 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8725061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).