2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone

C19H25BrN2O — CID 110654323

IUPAC2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1ccc(NCC(=O)c2cc(C)n(C(C)(C)C)c2C)c(Br)c1
InChIInChI=1S/C19H25BrN2O/c1-12-7-8-17(16(20)9-12)21-11-18(23)15-10-13(2)22(14(15)3)19(4,5)6/h7-10,21H,11H2,1-6H3
InChIKeyRRHOWGATWLAGOI-UHFFFAOYSA-N
MW377.33 g/mol
LogP5.23
Rot. Bonds4

About 2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone

2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 110654323) has the molecular formula C19H25BrN2O and a molecular weight of 377.33 g/mol. Its IUPAC name is 2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID110654323
Molecular FormulaC19H25BrN2O
Molecular Weight377.33 g/mol
Exact Mass376.12
IUPAC Name2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1ccc(NCC(=O)c2cc(C)n(C(C)(C)C)c2C)c(Br)c1
InChIInChI=1S/C19H25BrN2O/c1-12-7-8-17(16(20)9-12)21-11-18(23)15-10-13(2)22(14(15)3)19(4,5)6/h7-10,21H,11H2,1-6H3
InChIKeyRRHOWGATWLAGOI-UHFFFAOYSA-N
XLogP5.23
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.33
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654321
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-methoxy-5-methylanilino)ethanone
CID 110654294
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-(4-propan-2-ylanilino)ethanone
CID 110654271
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone
CID 110654299
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone
CID 110654331
2-(2-bromo-4-methylanilino)-N-(2-methylphenyl)acetamide
CID 42070082
2-(2-bromo-4-methylanilino)-N-(2-tert-butylphenyl)acetamide
CID 109008239
1-(4-acetylpiperazin-1-yl)-2-(2-bromo-4-methylanilino)ethanone
CID 33163268
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 110654209
2-(4-bromo-2-methylanilino)-N-(2-bromo-4-methylphenyl)acetamide
CID 9106742
2-(2-bromo-4-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 33163479

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 110654323) is 2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone is Cc1ccc(NCC(=O)c2cc(C)n(C(C)(C)C)c2C)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is RRHOWGATWLAGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O/c1-12-7-8-17(16(20)9-12)21-11-18(23)15-10-13(2)22(14(15)3)19(4,5)6/h7-10,21H,11H2,1-6H3.
What are the key properties of 2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 377.33 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).