1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C21H22N2O4 — CID 55581832

IUPAC1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccccc1CN(C)C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H22N2O4/c1-14-5-3-4-6-15(14)11-22(2)21(25)16-9-20(24)23(12-16)17-7-8-18-19(10-17)27-13-26-18/h3-8,10,16H,9,11-13H2,1-2H3
InChIKeyPPBRVCYKBODMBM-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.74
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55581832) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55581832
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccccc1CN(C)C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H22N2O4/c1-14-5-3-4-6-15(14)11-22(2)21(25)16-9-20(24)23(12-16)17-7-8-18-19(10-17)27-13-26-18/h3-8,10,16H,9,11-13H2,1-2H3
InChIKeyPPBRVCYKBODMBM-UHFFFAOYSA-N
XLogP2.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30253438
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30796584
methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate
CID 42955864
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55980123
N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 43048889
1-(1,3-benzodioxol-5-yl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46588966
(3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 2559806
1-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 55587841
(3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 38589941
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46589855
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136835342
N-(cyclohexylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46548801

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 55581832) is 1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccccc1CN(C)C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PPBRVCYKBODMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-5-3-4-6-15(14)11-22(2)21(25)16-9-20(24)23(12-16)17-7-8-18-19(10-17)27-13-26-18/h3-8,10,16H,9,11-13H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55581832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).