1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one

C25H29N3O6 — CID 43060095

IUPAC1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(OCCN2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)cc1
InChIInChI=1S/C25H29N3O6/c1-31-20-3-5-21(6-4-20)32-13-12-26-8-10-27(11-9-26)25(30)18-14-24(29)28(16-18)19-2-7-22-23(15-19)34-17-33-22/h2-7,15,18H,8-14,16-17H2,1H3
InChIKeyUBLFGQLREJOEPS-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.00
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one

1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 43060095) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID43060095
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(OCCN2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)cc1
InChIInChI=1S/C25H29N3O6/c1-31-20-3-5-21(6-4-20)32-13-12-26-8-10-27(11-9-26)25(30)18-14-24(29)28(16-18)19-2-7-22-23(15-19)34-17-33-22/h2-7,15,18H,8-14,16-17H2,1H3
InChIKeyUBLFGQLREJOEPS-UHFFFAOYSA-N
XLogP2.00
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 43060493
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
(4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 31370542
1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108731911
(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 31851306
1-(4-methoxyphenyl)-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 55567255
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807
1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55917098
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55595685
ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate
CID 29127383

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 43060095) is 1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one is COc1ccc(OCCN2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is UBLFGQLREJOEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-31-20-3-5-21(6-4-20)32-13-12-26-8-10-27(11-9-26)25(30)18-14-24(29)28(16-18)19-2-7-22-23(15-19)34-17-33-22/h2-7,15,18H,8-14,16-17H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one?
1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 467.52 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 43060095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).