4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide

C23H26BrN3O3 — CID 70600206

IUPAC4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)C(C(Oc1ccc(-c2ccccc2)cc1)n1ccnc1)C(C)(C)C(O)Br
InChIInChI=1S/C23H26BrN3O3/c1-23(2,22(24)29)19(20(28)25-3)21(27-14-13-26-15-27)30-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-15,19,21-22,29H,1-3H3,(H,25,28)
InChIKeyWUQHAKVSXPYTRZ-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.23
Rot. Bonds8

About 4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide

4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide (PubChem CID 70600206) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is 4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide
PubChem CID70600206
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)C(C(Oc1ccc(-c2ccccc2)cc1)n1ccnc1)C(C)(C)C(O)Br
InChIInChI=1S/C23H26BrN3O3/c1-23(2,22(24)29)19(20(28)25-3)21(27-14-13-26-15-27)30-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-15,19,21-22,29H,1-3H3,(H,25,28)
InChIKeyWUQHAKVSXPYTRZ-UHFFFAOYSA-N
XLogP4.23
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide 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

[3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate
CID 54260124
[1-(3,4-dimethylphenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] N-methylcarbamate
CID 21320013
(1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate
CID 21320011
[1-(4-chloro-3,5-dimethylphenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] N-methylcarbamate
CID 21320036
1-[(4-tert-butylphenoxy)methyl]-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 19273730
[1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate
CID 21320017
[1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate
CID 21320024
4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid
CID 20538663
2-imidazol-1-yl-3-[(2-methylpropan-2-yl)oxy]-N-(6-phenylquinolin-3-yl)propanamide
CID 178080817
2,3-dihydroxy-N-methyl-N'-(4-phenylphenyl)butanediamide
CID 143478445
2-(4-phenylphenoxy)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55608786
N-phenyl-2-(4-phenylphenoxy)propanamide
CID 2969640

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide?
The IUPAC name of 4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide (CID 70600206) is 4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for 4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for 4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide is CNC(=O)C(C(Oc1ccc(-c2ccccc2)cc1)n1ccnc1)C(C)(C)C(O)Br.
What is the InChIKey of 4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide?
The InChIKey is WUQHAKVSXPYTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-23(2,22(24)29)19(20(28)25-3)21(27-14-13-26-15-27)30-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-15,19,21-22,29H,1-3H3,(H,25,28).
What are the key properties of 4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide?
4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide has a molecular weight of 472.38 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 70600206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).