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

C21H23N3O5 — CID 44902409

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
SMILESCOc1cccc(NC(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C21H23N3O5/c1-27-17-4-2-3-16(12-17)22-20(25)21(26)24-9-7-23(8-10-24)13-15-5-6-18-19(11-15)29-14-28-18/h2-6,11-12H,7-10,13-14H2,1H3,(H,22,25)
InChIKeyQCCUJDPGZBZQIU-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.71
Rot. Bonds4

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide (PubChem CID 44902409) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
PubChem CID44902409
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
SMILESCOc1cccc(NC(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C21H23N3O5/c1-27-17-4-2-3-16(12-17)22-20(25)21(26)24-9-7-23(8-10-24)13-15-5-6-18-19(11-15)29-14-28-18/h2-6,11-12H,7-10,13-14H2,1H3,(H,22,25)
InChIKeyQCCUJDPGZBZQIU-UHFFFAOYSA-N
XLogP1.71
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.71
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-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
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]-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
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-(2,4,6-trimethylphenyl)acetamide
CID 44902587
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241
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-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide
CID 108998752
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-(2,4-difluorophenyl)-2-oxoacetamide
CID 44892089

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide (CID 44902409) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide is COc1cccc(NC(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide?
The InChIKey is QCCUJDPGZBZQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-27-17-4-2-3-16(12-17)22-20(25)21(26)24-9-7-23(8-10-24)13-15-5-6-18-19(11-15)29-14-28-18/h2-6,11-12H,7-10,13-14H2,1H3,(H,22,25).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide has a molecular weight of 397.43 g/mol, XLogP of 1.71, 4 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-(3-methoxyphenyl)-2-oxoacetamide is sourced from PubChem (CID 44902409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).