1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone

C18H23N3O4 — CID 53356131

IUPAC1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
SMILESCOCCN(C)CC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H23N3O4/c1-13-11-17(18(22)12-19(3)9-10-25-4)14(2)20(13)15-5-7-16(8-6-15)21(23)24/h5-8,11H,9-10,12H2,1-4H3
InChIKeyYQWQMKKDQNEBKG-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.76
Rot. Bonds8

About 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone

1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone (PubChem CID 53356131) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
PubChem CID53356131
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
SMILESCOCCN(C)CC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H23N3O4/c1-13-11-17(18(22)12-19(3)9-10-25-4)14(2)20(13)15-5-7-16(8-6-15)21(23)24/h5-8,11H,9-10,12H2,1-4H3
InChIKeyYQWQMKKDQNEBKG-UHFFFAOYSA-N
XLogP2.76
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone
CID 53356024
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide
CID 3727885
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethanone
CID 111750522
2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
CID 55434166
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 3597053
2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide
CID 3850065
4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 40645844
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 43030354
1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide
CID 55982368
3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 4638113

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone (CID 53356131) is 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone is COCCN(C)CC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone?
The InChIKey is YQWQMKKDQNEBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-13-11-17(18(22)12-19(3)9-10-25-4)14(2)20(13)15-5-7-16(8-6-15)21(23)24/h5-8,11H,9-10,12H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone?
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone has a molecular weight of 345.40 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone is sourced from PubChem (CID 53356131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).