N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C21H21N3O4 — CID 113185168

IUPACN-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2CC(C(=O)Nc3ccccc3C#N)CC2=O)cc1OC
InChIInChI=1S/C21H21N3O4/c1-27-18-8-7-14(9-19(18)28-2)12-24-13-16(10-20(24)25)21(26)23-17-6-4-3-5-15(17)11-22/h3-9,16H,10,12-13H2,1-2H3,(H,23,26)
InChIKeyVMHNCSTYAHRCAX-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.56
Rot. Bonds6

About N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 113185168) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID113185168
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2CC(C(=O)Nc3ccccc3C#N)CC2=O)cc1OC
InChIInChI=1S/C21H21N3O4/c1-27-18-8-7-14(9-19(18)28-2)12-24-13-16(10-20(24)25)21(26)23-17-6-4-3-5-15(17)11-22/h3-9,16H,10,12-13H2,1-2H3,(H,23,26)
InChIKeyVMHNCSTYAHRCAX-UHFFFAOYSA-N
XLogP2.56
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185143
1-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185132
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
1-benzyl-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42992516
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42989525
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 51868944
(3S)-N-(2-cyanophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374311
(3R)-N-(2-cyanophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7477759
(3R)-1-benzyl-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40602528
N-(3-cyanophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51143300
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55407669
1-(2-cyanophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113191756

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 113185168) is N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CN2CC(C(=O)Nc3ccccc3C#N)CC2=O)cc1OC.
What is the InChIKey of N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VMHNCSTYAHRCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-18-8-7-14(9-19(18)28-2)12-24-13-16(10-20(24)25)21(26)23-17-6-4-3-5-15(17)11-22/h3-9,16H,10,12-13H2,1-2H3,(H,23,26).
What are the key properties of N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113185168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).