2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone

C18H23BrN2O — CID 110654321

IUPAC2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNc2ccccc2Br)c(C)n1C(C)(C)C
InChIInChI=1S/C18H23BrN2O/c1-12-10-14(13(2)21(12)18(3,4)5)17(22)11-20-16-9-7-6-8-15(16)19/h6-10,20H,11H2,1-5H3
InChIKeyQIBRPVJAINZIQL-UHFFFAOYSA-N
MW363.30 g/mol
LogP4.92
Rot. Bonds4

About 2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone

2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 110654321) has the molecular formula C18H23BrN2O and a molecular weight of 363.30 g/mol. Its IUPAC name is 2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID110654321
Molecular FormulaC18H23BrN2O
Molecular Weight363.30 g/mol
Exact Mass362.10
IUPAC Name2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNc2ccccc2Br)c(C)n1C(C)(C)C
InChIInChI=1S/C18H23BrN2O/c1-12-10-14(13(2)21(12)18(3,4)5)17(22)11-20-16-9-7-6-8-15(16)19/h6-10,20H,11H2,1-5H3
InChIKeyQIBRPVJAINZIQL-UHFFFAOYSA-N
XLogP4.92
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654323
2-(3-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654288
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-methoxy-5-methylanilino)ethanone
CID 110654294
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone
CID 110654271
methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654308
2-(2-tert-butylanilino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653897
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone
CID 110654331
2-(2-bromoanilino)-N-tert-butylacetamide
CID 28581046
2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654078
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-ethylphenoxy)ethanone
CID 110656179
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2-ethylanilino)ethanone
CID 110654070
2-(2-bromoanilino)-N-(2-methylbutan-2-yl)acetamide
CID 51252444

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 110654321) is 2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CNc2ccccc2Br)c(C)n1C(C)(C)C.
What is the InChIKey of 2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is QIBRPVJAINZIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O/c1-12-10-14(13(2)21(12)18(3,4)5)17(22)11-20-16-9-7-6-8-15(16)19/h6-10,20H,11H2,1-5H3.
What are the key properties of 2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 363.30 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).