[1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

C22H22BrN3O3 — CID 23745033

IUPAC[1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2nc(C)c(C)[nH]2)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3O3/c1-4-19(21(27)26-18-11-9-17(23)10-12-18)29-22(28)16-7-5-15(6-8-16)20-24-13(2)14(3)25-20/h5-12,19H,4H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyMSUDFXPBPSVPIR-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.03
Rot. Bonds6

About [1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

[1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (PubChem CID 23745033) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
PubChem CID23745033
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name[1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2nc(C)c(C)[nH]2)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3O3/c1-4-19(21(27)26-18-11-9-17(23)10-12-18)29-22(28)16-7-5-15(6-8-16)20-24-13(2)14(3)25-20/h5-12,19H,4H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyMSUDFXPBPSVPIR-UHFFFAOYSA-N
XLogP5.03
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate 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

[1-(4-fluoroanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23916287
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23972252
[1-(2-fluoroanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23972254
[1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23888258
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23774183
[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23887967
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23860171
[1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23860488
[1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23972249
(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
CID 23916279
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23943934
[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23744727

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The IUPAC name of [1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (CID 23745033) is [1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is CCC(OC(=O)c1ccc(-c2nc(C)c(C)[nH]2)cc1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The InChIKey is MSUDFXPBPSVPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-4-19(21(27)26-18-11-9-17(23)10-12-18)29-22(28)16-7-5-15(6-8-16)20-24-13(2)14(3)25-20/h5-12,19H,4H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of [1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
[1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate has a molecular weight of 456.34 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23745033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).