2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide

C20H19F2N3O4 — CID 44892089

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide
SMILESO=C(Nc1ccc(F)cc1F)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H19F2N3O4/c21-14-2-3-16(15(22)10-14)23-19(26)20(27)25-7-5-24(6-8-25)11-13-1-4-17-18(9-13)29-12-28-17/h1-4,9-10H,5-8,11-12H2,(H,23,26)
InChIKeyDMQIDPLEVSEXOH-UHFFFAOYSA-N
MW403.39 g/mol
LogP1.98
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide (PubChem CID 44892089) has the molecular formula C20H19F2N3O4 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide
PubChem CID44892089
Molecular FormulaC20H19F2N3O4
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide
SMILESO=C(Nc1ccc(F)cc1F)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H19F2N3O4/c21-14-2-3-16(15(22)10-14)23-19(26)20(27)25-7-5-24(6-8-25)11-13-1-4-17-18(9-13)29-12-28-17/h1-4,9-10H,5-8,11-12H2,(H,23,26)
InChIKeyDMQIDPLEVSEXOH-UHFFFAOYSA-N
XLogP1.98
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
CID 44892087
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide
CID 108524161
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 44902729
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902553
N-(2-amino-5-methylphenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108532743
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 44902587
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 44902790
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 44902409
N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108516309
N-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 47109120
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
CID 44902015

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide (CID 44892089) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide is O=C(Nc1ccc(F)cc1F)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide?
The InChIKey is DMQIDPLEVSEXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4/c21-14-2-3-16(15(22)10-14)23-19(26)20(27)25-7-5-24(6-8-25)11-13-1-4-17-18(9-13)29-12-28-17/h1-4,9-10H,5-8,11-12H2,(H,23,26).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide has a molecular weight of 403.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide is sourced from PubChem (CID 44892089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).