1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one

C18H25N3O3 — CID 47050188

IUPAC1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H25N3O3/c22-18-2-1-5-21(18)11-10-19-6-8-20(9-7-19)13-15-3-4-16-17(12-15)24-14-23-16/h3-4,12H,1-2,5-11,13-14H2
InChIKeyXDJCBJKACSGVRR-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.16
Rot. Bonds5

About 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one

1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 47050188) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
PubChem CID47050188
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H25N3O3/c22-18-2-1-5-21(18)11-10-19-6-8-20(9-7-19)13-15-3-4-16-17(12-15)24-14-23-16/h3-4,12H,1-2,5-11,13-14H2
InChIKeyXDJCBJKACSGVRR-UHFFFAOYSA-N
XLogP1.16
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117079166
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 74234017
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one
CID 131660538
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
CID 15925791
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9036253

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one (CID 47050188) is 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is XDJCBJKACSGVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-18-2-1-5-21(18)11-10-19-6-8-20(9-7-19)13-15-3-4-16-17(12-15)24-14-23-16/h3-4,12H,1-2,5-11,13-14H2.
What are the key properties of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one?
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 331.42 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 47050188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).