N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H22N2O4 — CID 17151856

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(C)c(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c1
InChIInChI=1S/C21H22N2O4/c1-13-3-4-14(2)17(7-13)23-11-16(9-20(23)24)21(25)22-10-15-5-6-18-19(8-15)27-12-26-18/h3-8,16H,9-12H2,1-2H3,(H,22,25)
InChIKeyIIRIYYYGNUFFJF-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.70
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17151856) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17151856
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(C)c(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c1
InChIInChI=1S/C21H22N2O4/c1-13-3-4-14(2)17(7-13)23-11-16(9-20(23)24)21(25)22-10-15-5-6-18-19(8-15)27-12-26-18/h3-8,16H,9-12H2,1-2H3,(H,22,25)
InChIKeyIIRIYYYGNUFFJF-UHFFFAOYSA-N
XLogP2.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351099
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186745
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51147467
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9396752
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51146905
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126174391
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2890119
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186675
N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 17081856
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183908

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17151856) is N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(C)c(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IIRIYYYGNUFFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-3-4-14(2)17(7-13)23-11-16(9-20(23)24)21(25)22-10-15-5-6-18-19(8-15)27-12-26-18/h3-8,16H,9-12H2,1-2H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17151856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).