N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide

C19H19N3O6 — CID 16822374

IUPACN-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide
SMILESCOc1ccc(N2CC(NC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1OC
InChIInChI=1S/C19H19N3O6/c1-27-16-8-7-15(10-17(16)28-2)21-11-13(9-18(21)23)20-19(24)12-3-5-14(6-4-12)22(25)26/h3-8,10,13H,9,11H2,1-2H3,(H,20,24)
InChIKeyAGNCGWICBBSCQC-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.15
Rot. Bonds6

About N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide

N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide (PubChem CID 16822374) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide
PubChem CID16822374
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC NameN-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide
SMILESCOc1ccc(N2CC(NC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1OC
InChIInChI=1S/C19H19N3O6/c1-27-16-8-7-15(10-17(16)28-2)21-11-13(9-18(21)23)20-19(24)12-3-5-14(6-4-12)22(25)26/h3-8,10,13H,9,11H2,1-2H3,(H,20,24)
InChIKeyAGNCGWICBBSCQC-UHFFFAOYSA-N
XLogP2.15
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-bromo-N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971347
N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dimethylbenzamide
CID 7564250
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 43971351
3,4-dimethoxy-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 18573314
3-chloro-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7564303
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 7548189
N-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methyl-3-nitrobenzamide
CID 7548609
5-chloro-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzamide
CID 7255711
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]furan-2-carboxamide
CID 7255751
N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 7255032
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
CID 43970655
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-ethylbutanamide
CID 7255699

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide (CID 16822374) is N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide is COc1ccc(N2CC(NC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide?
The InChIKey is AGNCGWICBBSCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-27-16-8-7-15(10-17(16)28-2)21-11-13(9-18(21)23)20-19(24)12-3-5-14(6-4-12)22(25)26/h3-8,10,13H,9,11H2,1-2H3,(H,20,24).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide?
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide has a molecular weight of 385.38 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 16822374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).