3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C20H21N3O6 — CID 4256667

IUPAC3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)N(CN2CCCC2=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C20H21N3O6/c1-28-17-10-5-14(12-18(17)29-2)20(25)22(13-21-11-3-4-19(21)24)15-6-8-16(9-7-15)23(26)27/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyXHBRXCHBTQXCLA-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.84
Rot. Bonds7

About 3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide

3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 4256667) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID4256667
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)N(CN2CCCC2=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C20H21N3O6/c1-28-17-10-5-14(12-18(17)29-2)20(25)22(13-21-11-3-4-19(21)24)15-6-8-16(9-7-15)23(26)27/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyXHBRXCHBTQXCLA-UHFFFAOYSA-N
XLogP2.84
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
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-[(4-nitrobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzamide
CID 3429807
4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4098524
N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]-4-(trifluoromethyl)benzamide
CID 4082079
2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4275302
N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylacetamide
CID 5051528
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 56773501
N-(4-fluorophenyl)-3,4-dimethyl-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3244651
N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3429451
4-chloro-N-(3-chlorophenyl)-3-nitro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3576394
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
CID 67756280
N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
CID 100949271
3-methyl-N-(4-methylphenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3340241

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 4256667) is 3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide is COc1ccc(C(=O)N(CN2CCCC2=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is XHBRXCHBTQXCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-28-17-10-5-14(12-18(17)29-2)20(25)22(13-21-11-3-4-19(21)24)15-6-8-16(9-7-15)23(26)27/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 399.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 4256667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).