N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide

C20H21N3O4 — CID 44902015

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O4/c24-19(21-16-6-7-17-18(12-16)27-14-26-17)20(25)23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,21,24)
InChIKeyBKZYRWOXDPSPSB-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.70
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide

N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide (PubChem CID 44902015) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
PubChem CID44902015
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O4/c24-19(21-16-6-7-17-18(12-16)27-14-26-17)20(25)23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,21,24)
InChIKeyBKZYRWOXDPSPSB-UHFFFAOYSA-N
XLogP1.70
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.70
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

N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108516309
2-(4-acetylpiperazin-1-yl)-N-(1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 108508457
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
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
CID 44892087
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
2-(4-benzylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2-oxoacetamide
CID 44901961
2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide
CID 108517021
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]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide
CID 108524161
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 92680998
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 44902587

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide (CID 44902015) is N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide is O=C(Nc1ccc2c(c1)OCO2)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide?
The InChIKey is BKZYRWOXDPSPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-19(21-16-6-7-17-18(12-16)27-14-26-17)20(25)23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide?
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide has a molecular weight of 367.41 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide is sourced from PubChem (CID 44902015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).