2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide

C17H19N3O5 — CID 3727885

IUPAC2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide
SMILESCOCCNC(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H19N3O5/c1-11-10-15(16(21)17(22)18-8-9-25-3)12(2)19(11)13-4-6-14(7-5-13)20(23)24/h4-7,10H,8-9H2,1-3H3,(H,18,22)
InChIKeyPSRAOBZDQXUKGM-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.95
Rot. Bonds7

About 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide

2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide (PubChem CID 3727885) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide
PubChem CID3727885
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide
SMILESCOCCNC(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H19N3O5/c1-11-10-15(16(21)17(22)18-8-9-25-3)12(2)19(11)13-4-6-14(7-5-13)20(23)24/h4-7,10H,8-9H2,1-3H3,(H,18,22)
InChIKeyPSRAOBZDQXUKGM-UHFFFAOYSA-N
XLogP1.95
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide
CID 3850065
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
CID 53356131
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide
CID 55982368
N-(3-methoxypropyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7709094
1-(4-bromophenyl)-N-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55532311
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone
CID 53356024
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2,5-dimethyl-N-[(4-nitrophenyl)methyl]-1-pyridin-3-ylpyrrole-3-carboxamide
CID 71888436
N-(2-methoxyethyl)-2-[(4-nitrophenyl)methylamino]acetamide
CID 60691812
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]acetic acid
CID 119171465

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide?
The IUPAC name of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide (CID 3727885) is 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide.
What is the SMILES notation for 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide?
The canonical SMILES for 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide is COCCNC(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide?
The InChIKey is PSRAOBZDQXUKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-11-10-15(16(21)17(22)18-8-9-25-3)12(2)19(11)13-4-6-14(7-5-13)20(23)24/h4-7,10H,8-9H2,1-3H3,(H,18,22).
What are the key properties of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide?
2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide has a molecular weight of 345.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide is sourced from PubChem (CID 3727885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).