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

C22H25N3O4 — CID 108508619

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide
SMILESCc1cccc(N2CCN(C(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C22H25N3O4/c1-15-4-3-5-18(16(15)2)24-8-10-25(11-9-24)22(27)21(26)23-13-17-6-7-19-20(12-17)29-14-28-19/h3-7,12H,8-11,13-14H2,1-2H3,(H,23,26)
InChIKeyKLTRRPGNNSGNQB-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.00
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 108508619) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide
PubChem CID108508619
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide
SMILESCc1cccc(N2CCN(C(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C22H25N3O4/c1-15-4-3-5-18(16(15)2)24-8-10-25(11-9-24)22(27)21(26)23-13-17-6-7-19-20(12-17)29-14-28-19/h3-7,12H,8-11,13-14H2,1-2H3,(H,23,26)
InChIKeyKLTRRPGNNSGNQB-UHFFFAOYSA-N
XLogP2.00
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.00
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

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
CID 108841639
N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507243
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 7494515
N-[[3-(aminomethyl)phenyl]methyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108519066
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902553
2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 17310271
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 113108277
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]piperidine-4-carboxamide
CID 44902165
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
N-[(3,4-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 9155543
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113108282
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111149038

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide (CID 108508619) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide is Cc1cccc(N2CCN(C(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide?
The InChIKey is KLTRRPGNNSGNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15-4-3-5-18(16(15)2)24-8-10-25(11-9-24)22(27)21(26)23-13-17-6-7-19-20(12-17)29-14-28-19/h3-7,12H,8-11,13-14H2,1-2H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 395.46 g/mol, XLogP of 2.00, 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-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 108508619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).