1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C20H21N3O5 — CID 17191894

IUPAC1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(C)cc1N1CC(C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC1=O
InChIInChI=1S/C20H21N3O5/c1-12-4-7-18(28-3)17(8-12)22-11-14(9-19(22)24)20(25)21-16-10-15(23(26)27)6-5-13(16)2/h4-8,10,14H,9,11H2,1-3H3,(H,21,25)
InChIKeyXUJJFVIQUFGGAR-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.21
Rot. Bonds5

About 1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17191894) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17191894
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(C)cc1N1CC(C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC1=O
InChIInChI=1S/C20H21N3O5/c1-12-4-7-18(28-3)17(8-12)22-11-14(9-19(22)24)20(25)21-16-10-15(23(26)27)6-5-13(16)2/h4-8,10,14H,9,11H2,1-3H3,(H,21,25)
InChIKeyXUJJFVIQUFGGAR-UHFFFAOYSA-N
XLogP3.21
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3S)-N-(2,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056575
N-(2-chloro-5-nitrophenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17191888
1-(2-methoxy-5-methylphenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43025512
3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid
CID 108801215
(3R)-N-(2-methyl-5-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892321
N-(2-hydroxy-5-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108801213
(3S)-N-(2-chloro-4-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8885963
(3R)-1-(5-chloro-2-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502369
1-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586094
(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056606
(3R)-1-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40964228
1-(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55573632

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 17191894) is 1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(C)cc1N1CC(C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC1=O.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XUJJFVIQUFGGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12-4-7-18(28-3)17(8-12)22-11-14(9-19(22)24)20(25)21-16-10-15(23(26)27)6-5-13(16)2/h4-8,10,14H,9,11H2,1-3H3,(H,21,25).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17191894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).