[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C21H22N2O6 — CID 9201324

IUPAC[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccccc1N1CCN(C(=O)COC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N2O6/c1-26-17-5-3-2-4-16(17)22-8-10-23(11-9-22)20(24)13-27-21(25)15-6-7-18-19(12-15)29-14-28-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyNDLUUXDOYQKGCO-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.93
Rot. Bonds5

About [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 9201324) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID9201324
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccccc1N1CCN(C(=O)COC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N2O6/c1-26-17-5-3-2-4-16(17)22-8-10-23(11-9-22)20(24)13-27-21(25)15-6-7-18-19(12-15)29-14-28-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyNDLUUXDOYQKGCO-UHFFFAOYSA-N
XLogP1.93
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] furan-3-carboxylate
CID 26985539
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate
CID 8842529
2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 108998693
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9336093
methyl 1-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 8012185
2-(2-aminophenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 129452501
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4533666
1,3-benzodioxol-5-yl-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861471
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 9201217
1-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 2715491
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9483682
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 9201324) is [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is COc1ccccc1N1CCN(C(=O)COC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is NDLUUXDOYQKGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-26-17-5-3-2-4-16(17)22-8-10-23(11-9-22)20(24)13-27-21(25)15-6-7-18-19(12-15)29-14-28-18/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 9201324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).