3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione

C19H23N3O4 — CID 42929925

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1C1CC1
InChIInChI=1S/C19H23N3O4/c23-18-10-15(19(24)22(18)14-2-3-14)21-7-5-20(6-8-21)11-13-1-4-16-17(9-13)26-12-25-16/h1,4,9,14-15H,2-3,5-8,10-12H2
InChIKeyXUWZANWXADAUSL-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.82
Rot. Bonds4

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione (PubChem CID 42929925) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
PubChem CID42929925
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1C1CC1
InChIInChI=1S/C19H23N3O4/c23-18-10-15(19(24)22(18)14-2-3-14)21-7-5-20(6-8-21)11-13-1-4-16-17(9-13)26-12-25-16/h1,4,9,14-15H,2-3,5-8,10-12H2
InChIKeyXUWZANWXADAUSL-UHFFFAOYSA-N
XLogP0.82
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1090825
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1000352
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one
CID 30736250
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 1041103
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 1160901
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
CID 2950565
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 1040904
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069795
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069796
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2853593
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
CID 51633742

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione (CID 42929925) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione is O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1C1CC1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione?
The InChIKey is XUWZANWXADAUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c23-18-10-15(19(24)22(18)14-2-3-14)21-7-5-20(6-8-21)11-13-1-4-16-17(9-13)26-12-25-16/h1,4,9,14-15H,2-3,5-8,10-12H2.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione has a molecular weight of 357.41 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione is sourced from PubChem (CID 42929925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).