N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide

C22H22BrN3O2 — CID 55639307

IUPACN-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)CC(=O)Nc2ccccc2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3O2/c1-15-13-20(16(2)26(15)19-11-9-17(23)10-12-19)22(28)25(3)14-21(27)24-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H,24,27)
InChIKeyLFIAYDQPBBYKIA-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.57
Rot. Bonds5

About N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide

N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide (PubChem CID 55639307) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
PubChem CID55639307
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC NameN-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)CC(=O)Nc2ccccc2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3O2/c1-15-13-20(16(2)26(15)19-11-9-17(23)10-12-19)22(28)25(3)14-21(27)24-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H,24,27)
InChIKeyLFIAYDQPBBYKIA-UHFFFAOYSA-N
XLogP4.57
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N,2,5-trimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55635322
N-(4-bromophenyl)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoacetamide
CID 22515509
N-[2-(3-methoxyanilino)-2-oxoethyl]-N,2,5-trimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 47005438
N,2,5-trimethyl-1-(2-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrrole-3-carboxamide
CID 55347966
methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580724
N-benzyl-N,2,5-trimethyl-1-phenylpyrrole-3-carboxamide
CID 30281388
2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxo-N-phenylacetamide
CID 22515358
N-(2-anilino-2-oxoethyl)-2-bromo-N-methylpyridine-3-carboxamide
CID 103752364
N-[2-(2-ethylanilino)-2-oxoethyl]-N,2,5-trimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 55348131
N-[2-(2-ethylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 55532619
1-(4-bromophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503905
1-(4-chlorophenyl)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55973072

Frequently Asked Questions

What is the IUPAC name of N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide?
The IUPAC name of N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide (CID 55639307) is N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide is Cc1cc(C(=O)N(C)CC(=O)Nc2ccccc2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide?
The InChIKey is LFIAYDQPBBYKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c1-15-13-20(16(2)26(15)19-11-9-17(23)10-12-19)22(28)25(3)14-21(27)24-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H,24,27).
What are the key properties of N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide?
N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide has a molecular weight of 440.34 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilino-2-oxoethyl)-1-(4-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 55639307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).