N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H22N2O4 — CID 2933107

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1C
InChIInChI=1S/C21H22N2O4/c1-13-3-5-17(7-14(13)2)23-11-16(9-20(23)24)21(25)22-10-15-4-6-18-19(8-15)27-12-26-18/h3-8,16H,9-12H2,1-2H3,(H,22,25)
InChIKeyRXIPSEZHMRTVDS-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.70
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 2933107) 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-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID2933107
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1C
InChIInChI=1S/C21H22N2O4/c1-13-3-5-17(7-14(13)2)23-11-16(9-20(23)24)21(25)22-10-15-4-6-18-19(8-15)27-12-26-18/h3-8,16H,9-12H2,1-2H3,(H,22,25)
InChIKeyRXIPSEZHMRTVDS-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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 2933107) is N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RXIPSEZHMRTVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-3-5-17(7-14(13)2)23-11-16(9-20(23)24)21(25)22-10-15-4-6-18-19(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-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-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-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 2933107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).