N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide

C20H21N3O5 — CID 16918402

IUPACN-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide
SMILESCOc1ccc(N2CC(CNC(=O)c3cccc([N+](=O)[O-])c3C)CC2=O)cc1
InChIInChI=1S/C20H21N3O5/c1-13-17(4-3-5-18(13)23(26)27)20(25)21-11-14-10-19(24)22(12-14)15-6-8-16(28-2)9-7-15/h3-9,14H,10-12H2,1-2H3,(H,21,25)
InChIKeyRYCDQTQLTVMZFI-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.69
Rot. Bonds6

About N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide

N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide (PubChem CID 16918402) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide
PubChem CID16918402
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide
SMILESCOc1ccc(N2CC(CNC(=O)c3cccc([N+](=O)[O-])c3C)CC2=O)cc1
InChIInChI=1S/C20H21N3O5/c1-13-17(4-3-5-18(13)23(26)27)20(25)21-11-14-10-19(24)22(12-14)15-6-8-16(28-2)9-7-15/h3-9,14H,10-12H2,1-2H3,(H,21,25)
InChIKeyRYCDQTQLTVMZFI-UHFFFAOYSA-N
XLogP2.69
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.69
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

2-methoxy-N-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 40876673
2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
CID 16918405
[2-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methylcarbamoyl]phenyl] acetate
CID 16918481
N-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 40876664
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-nitrobenzamide
CID 16822184
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methoxybenzamide
CID 40895555
1-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40912872
methyl 2-[(5-oxo-1-phenylpyrrolidin-3-yl)methylcarbamoyl]benzoate
CID 16918311
3,5-dimethoxy-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918985
4-butoxy-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918373
N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 16918345
5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide
CID 16918708

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide (CID 16918402) is N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide is COc1ccc(N2CC(CNC(=O)c3cccc([N+](=O)[O-])c3C)CC2=O)cc1.
What is the InChIKey of N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide?
The InChIKey is RYCDQTQLTVMZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-13-17(4-3-5-18(13)23(26)27)20(25)21-11-14-10-19(24)22(12-14)15-6-8-16(28-2)9-7-15/h3-9,14H,10-12H2,1-2H3,(H,21,25).
What are the key properties of N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide?
N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 383.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 16918402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).