N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C24H27N3O3 — CID 56534546

IUPACN-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1
InChIInChI=1S/C24H27N3O3/c1-4-30-21-11-9-20(10-12-21)26(14-6-13-25)24(29)19-15-23(28)27(16-19)22-8-5-7-17(2)18(22)3/h5,7-12,19H,4,6,14-16H2,1-3H3
InChIKeyQBMWYPUPCIMMGQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.00
Rot. Bonds7

About N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 56534546) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID56534546
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1
InChIInChI=1S/C24H27N3O3/c1-4-30-21-11-9-20(10-12-21)26(14-6-13-25)24(29)19-15-23(28)27(16-19)22-8-5-7-17(2)18(22)3/h5,7-12,19H,4,6,14-16H2,1-3H3
InChIKeyQBMWYPUPCIMMGQ-UHFFFAOYSA-N
XLogP4.00
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8745509
N,N-bis(2-cyanoethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17080781
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411502
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 24565043
(4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830284
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide
CID 166284624
1-(2,3-dichlorophenyl)-N-ethyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113191384
1-(2,3-dimethylphenyl)-5-oxo-N-propyl-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide
CID 119532194
N-butyl-1-(2-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 17120494
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119209621
N-(2-amino-2-oxoethyl)-1-(2,3-dimethylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 112794097

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 56534546) is N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N(CCC#N)C(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QBMWYPUPCIMMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-30-21-11-9-20(10-12-21)26(14-6-13-25)24(29)19-15-23(28)27(16-19)22-8-5-7-17(2)18(22)3/h5,7-12,19H,4,6,14-16H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56534546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).