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

C18H23N3O3 — CID 53356024

IUPAC1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone
SMILESCCCN(C)CC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H23N3O3/c1-5-10-19(4)12-18(22)17-11-13(2)20(14(17)3)15-6-8-16(9-7-15)21(23)24/h6-9,11H,5,10,12H2,1-4H3
InChIKeyNDUPPWHGGQHWOM-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.53
Rot. Bonds7

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

1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone (PubChem CID 53356024) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone
PubChem CID53356024
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone
SMILESCCCN(C)CC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H23N3O3/c1-5-10-19(4)12-18(22)17-11-13(2)20(14(17)3)15-6-8-16(9-7-15)21(23)24/h6-9,11H,5,10,12H2,1-4H3
InChIKeyNDUPPWHGGQHWOM-UHFFFAOYSA-N
XLogP3.53
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-methoxyethyl(methyl)amino]ethanone
CID 53356131
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
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
[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]-N-(2-methoxyethyl)-2-oxoacetamide
CID 3727885
2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 23008552
3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 4638113
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethanone
CID 111750522
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60519236
1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 34349994
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 5038051

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone (CID 53356024) is 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone is CCCN(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-[methyl(propyl)amino]ethanone?
The InChIKey is NDUPPWHGGQHWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-10-19(4)12-18(22)17-11-13(2)20(14(17)3)15-6-8-16(9-7-15)21(23)24/h6-9,11H,5,10,12H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone?
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone has a molecular weight of 329.40 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone is sourced from PubChem (CID 53356024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).