N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide

C22H22N2O5 — CID 1365468

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C22H22N2O5/c1-15(25)24(13-17-7-8-19-20(11-17)29-14-28-19)18-12-21(26)23(22(18)27)10-9-16-5-3-2-4-6-16/h2-8,11,18H,9-10,12-14H2,1H3/t18-/m0/s1
InChIKeyJQUVFZQPTOCBEL-SFHVURJKSA-N
MW394.43 g/mol
LogP2.13
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide (PubChem CID 1365468) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
PubChem CID1365468
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C22H22N2O5/c1-15(25)24(13-17-7-8-19-20(11-17)29-14-28-19)18-12-21(26)23(22(18)27)10-9-16-5-3-2-4-6-16/h2-8,11,18H,9-10,12-14H2,1H3/t18-/m0/s1
InChIKeyJQUVFZQPTOCBEL-SFHVURJKSA-N
XLogP2.13
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.13
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

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetamide
CID 1036096
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23915145
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6965085
N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 2867351
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51190222
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)benzamide
CID 4671263
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)thiophene-2-carboxamide
CID 23998962
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
CID 3710802
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-phenylpropanamide
CID 42723798
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide
CID 99871295
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 5181338
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-phenylethyl)acetamide
CID 3109144

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide (CID 1365468) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide is CC(=O)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(CCc2ccccc2)C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is JQUVFZQPTOCBEL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-15(25)24(13-17-7-8-19-20(11-17)29-14-28-19)18-12-21(26)23(22(18)27)10-9-16-5-3-2-4-6-16/h2-8,11,18H,9-10,12-14H2,1H3/t18-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 394.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 1365468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).