4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide

C17H16Br3NO3 — CID 1380224

IUPAC4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide
SMILESCOc1ccccc1O[C@@H](NC(=O)c1ccc(C)cc1)C(Br)(Br)Br
InChIInChI=1S/C17H16Br3NO3/c1-11-7-9-12(10-8-11)15(22)21-16(17(18,19)20)24-14-6-4-3-5-13(14)23-2/h3-10,16H,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyPRQGYURUJICDIJ-MRXNPFEDSA-N
MW522.03 g/mol
LogP4.98
Rot. Bonds5

About 4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide

4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide (PubChem CID 1380224) has the molecular formula C17H16Br3NO3 and a molecular weight of 522.03 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide
PubChem CID1380224
Molecular FormulaC17H16Br3NO3
Molecular Weight522.03 g/mol
Exact Mass518.87
IUPAC Name4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide
SMILESCOc1ccccc1O[C@@H](NC(=O)c1ccc(C)cc1)C(Br)(Br)Br
InChIInChI=1S/C17H16Br3NO3/c1-11-7-9-12(10-8-11)15(22)21-16(17(18,19)20)24-14-6-4-3-5-13(14)23-2/h3-10,16H,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyPRQGYURUJICDIJ-MRXNPFEDSA-N
XLogP4.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide 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

(2R)-2-(2-methoxyphenoxy)-1-(4-methylphenyl)propan-1-one
CID 898478
N-[(1S)-2-(2-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylbenzamide
CID 7375059
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801412
N-[(4-methoxy-3-propan-2-yloxyphenyl)-[(4-methylbenzoyl)amino]methyl]-4-methylbenzamide
CID 18890052
N-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 3598985
N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 8911194
4-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 26174053
3-(2-methoxyphenoxy)pentane-2,4-dione
CID 90444810
2-(2-methoxyphenoxy)propanediamide
CID 141374982
3-methoxy-4-methyl-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 18208620
4-methoxy-3-methyl-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 100771245

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide?
The IUPAC name of 4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide (CID 1380224) is 4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide is COc1ccccc1O[C@@H](NC(=O)c1ccc(C)cc1)C(Br)(Br)Br.
What is the InChIKey of 4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide?
The InChIKey is PRQGYURUJICDIJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16Br3NO3/c1-11-7-9-12(10-8-11)15(22)21-16(17(18,19)20)24-14-6-4-3-5-13(14)23-2/h3-10,16H,1-2H3,(H,21,22)/t16-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide?
4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide has a molecular weight of 522.03 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-2,2,2-tribromo-1-(2-methoxyphenoxy)ethyl]benzamide is sourced from PubChem (CID 1380224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).