1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C21H22N2O4 — CID 113183908

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(CNC(=O)C2CC(=O)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C21H22N2O4/c1-14-3-2-4-15(7-14)10-22-21(25)17-9-20(24)23(12-17)11-16-5-6-18-19(8-16)27-13-26-18/h2-8,17H,9-13H2,1H3,(H,22,25)
InChIKeyKOXJHVALZINSBI-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.39
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 113183908) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID113183908
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(CNC(=O)C2CC(=O)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C21H22N2O4/c1-14-3-2-4-15(7-14)10-22-21(25)17-9-20(24)23(12-17)11-16-5-6-18-19(8-16)27-13-26-18/h2-8,17H,9-13H2,1H3,(H,22,25)
InChIKeyKOXJHVALZINSBI-UHFFFAOYSA-N
XLogP2.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643
N-[(3-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55738809
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 86907349
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151856
(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-[(4-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46489423
N-[2-(3-chlorophenyl)ethyl]-1-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183307
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51146905
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51147467
1-benzyl-N-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 143820682

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 113183908) is 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1cccc(CNC(=O)C2CC(=O)N(Cc3ccc4c(c3)OCO4)C2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KOXJHVALZINSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-3-2-4-15(7-14)10-22-21(25)17-9-20(24)23(12-17)11-16-5-6-18-19(8-16)27-13-26-18/h2-8,17H,9-13H2,1H3,(H,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113183908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).