[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate

C26H30N2O7 — CID 16611500

IUPAC[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESO=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C26H30N2O7/c29-25(17-33-26(30)20-4-6-21(7-5-20)32-16-22-2-1-13-31-22)28-11-9-27(10-12-28)15-19-3-8-23-24(14-19)35-18-34-23/h3-8,14,22H,1-2,9-13,15-18H2
InChIKeyGJDPQHOZNWCZAN-UHFFFAOYSA-N
MW482.53 g/mol
LogP2.47
Rot. Bonds8

About [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate (PubChem CID 16611500) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
PubChem CID16611500
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESO=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C26H30N2O7/c29-25(17-33-26(30)20-4-6-21(7-5-20)32-16-22-2-1-13-31-22)28-11-9-27(10-12-28)15-19-3-8-23-24(14-19)35-18-34-23/h3-8,14,22H,1-2,9-13,15-18H2
InChIKeyGJDPQHOZNWCZAN-UHFFFAOYSA-N
XLogP2.47
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate with MolForge

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Related Compounds

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 16611221
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide
CID 45375240
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 23971811
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]triazol-4-yl]methanone
CID 26326410
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 16605559
N-[5-(azepan-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-N-methyl-4-(oxolan-2-ylmethoxy)benzamide
CID 76682532
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 2936175
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445216
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 95267941

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate (CID 16611500) is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate is O=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is GJDPQHOZNWCZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7/c29-25(17-33-26(30)20-4-6-21(7-5-20)32-16-22-2-1-13-31-22)28-11-9-27(10-12-28)15-19-3-8-23-24(14-19)35-18-34-23/h3-8,14,22H,1-2,9-13,15-18H2.
What are the key properties of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 482.53 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 16611500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).