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

C21H22ClN3O4 — CID 108524161

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide
SMILESCc1cc(Cl)ccc1NC(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22ClN3O4/c1-14-10-16(22)3-4-17(14)23-20(26)21(27)25-8-6-24(7-9-25)12-15-2-5-18-19(11-15)29-13-28-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,26)
InChIKeyCEXGVZAWLKYVLB-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.66
Rot. Bonds3

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide (PubChem CID 108524161) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide
PubChem CID108524161
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide
SMILESCc1cc(Cl)ccc1NC(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22ClN3O4/c1-14-10-16(22)3-4-17(14)23-20(26)21(27)25-8-6-24(7-9-25)12-15-2-5-18-19(11-15)29-13-28-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,26)
InChIKeyCEXGVZAWLKYVLB-UHFFFAOYSA-N
XLogP2.66
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.66
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-(2,5-dimethylphenyl)-2-oxoacetamide
CID 44902729
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-(2,4-difluorophenyl)-2-oxoacetamide
CID 44892089
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]-N-(2-fluorophenyl)-2-oxoacetamide
CID 44892087
N-(2-amino-5-methylphenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108532743
N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108516309
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 44902790
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
CID 44902015
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 44902409
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide (CID 108524161) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide is Cc1cc(Cl)ccc1NC(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide?
The InChIKey is CEXGVZAWLKYVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-14-10-16(22)3-4-17(14)23-20(26)21(27)25-8-6-24(7-9-25)12-15-2-5-18-19(11-15)29-13-28-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,26).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide has a molecular weight of 415.88 g/mol, XLogP of 2.66, 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-(4-chloro-2-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 108524161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).