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

C20H30N4O4 — CID 108522266

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide
SMILESCCN(CC)CCNC(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H30N4O4/c1-3-22(4-2)8-7-21-19(25)20(26)24-11-9-23(10-12-24)14-16-5-6-17-18(13-16)28-15-27-17/h5-6,13H,3-4,7-12,14-15H2,1-2H3,(H,21,25)
InChIKeyQLFPNRJPLAQIIC-UHFFFAOYSA-N
MW390.48 g/mol
LogP0.52
Rot. Bonds7

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide (PubChem CID 108522266) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide
PubChem CID108522266
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide
SMILESCCN(CC)CCNC(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H30N4O4/c1-3-22(4-2)8-7-21-19(25)20(26)24-11-9-23(10-12-24)14-16-5-6-17-18(13-16)28-15-27-17/h5-6,13H,3-4,7-12,14-15H2,1-2H3,(H,21,25)
InChIKeyQLFPNRJPLAQIIC-UHFFFAOYSA-N
XLogP0.52
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-hydroxypentyl)-2-oxoacetamide
CID 108525881
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]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 44902587
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
N-[[3-(aminomethyl)phenyl]methyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108519066
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
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-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902553
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
N-(2-amino-5-methylphenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108532743
4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188918

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide (CID 108522266) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide is CCN(CC)CCNC(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide?
The InChIKey is QLFPNRJPLAQIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-3-22(4-2)8-7-21-19(25)20(26)24-11-9-23(10-12-24)14-16-5-6-17-18(13-16)28-15-27-17/h5-6,13H,3-4,7-12,14-15H2,1-2H3,(H,21,25).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide has a molecular weight of 390.48 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide is sourced from PubChem (CID 108522266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).