1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C22H25N3O7 — CID 108767439

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C22H25N3O7/c1-30-18-7-4-14(10-20(18)32-3)8-9-24-13-15(11-21(24)26)22(27)23-17-6-5-16(25(28)29)12-19(17)31-2/h4-7,10,12,15H,8-9,11,13H2,1-3H3,(H,23,27)
InChIKeyCEWWLLXNROGWGA-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.65
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108767439) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108767439
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C22H25N3O7/c1-30-18-7-4-14(10-20(18)32-3)8-9-24-13-15(11-21(24)26)22(27)23-17-6-5-16(25(28)29)12-19(17)31-2/h4-7,10,12,15H,8-9,11,13H2,1-3H3,(H,23,27)
InChIKeyCEWWLLXNROGWGA-UHFFFAOYSA-N
XLogP2.65
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42989525
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
(3R)-N-(4-bromo-2-fluorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 41226879
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 51868944
3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid
CID 108753947
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55407669
1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879726
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42655350
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010153
N-(3-cyanophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51143300

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 108767439) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CEWWLLXNROGWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7/c1-30-18-7-4-14(10-20(18)32-3)8-9-24-13-15(11-21(24)26)22(27)23-17-6-5-16(25(28)29)12-19(17)31-2/h4-7,10,12,15H,8-9,11,13H2,1-3H3,(H,23,27).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108767439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).