1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione

C21H21NO5 — CID 5181338

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccccc1CC1CC(=O)N(CCc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H21NO5/c1-25-17-5-3-2-4-15(17)11-16-12-20(23)22(21(16)24)9-8-14-6-7-18-19(10-14)27-13-26-18/h2-7,10,16H,8-9,11-13H2,1H3
InChIKeyPLWBPYGDNFHSCW-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.58
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione (PubChem CID 5181338) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
PubChem CID5181338
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccccc1CC1CC(=O)N(CCc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H21NO5/c1-25-17-5-3-2-4-15(17)11-16-12-20(23)22(21(16)24)9-8-14-6-7-18-19(10-14)27-13-26-18/h2-7,10,16H,8-9,11-13H2,1H3
InChIKeyPLWBPYGDNFHSCW-UHFFFAOYSA-N
XLogP2.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 6965557
2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione
CID 53354868
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
CID 1365468
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6965085
(3S)-3-[(4-methylphenyl)methyl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 795685
3-[(2-methoxyphenyl)methyl]oxolan-2-one
CID 12025278
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 110457916
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 1040904
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 40806286

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione (CID 5181338) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione is COc1ccccc1CC1CC(=O)N(CCc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is PLWBPYGDNFHSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-25-17-5-3-2-4-15(17)11-16-12-20(23)22(21(16)24)9-8-14-6-7-18-19(10-14)27-13-26-18/h2-7,10,16H,8-9,11-13H2,1H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 367.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 5181338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).