2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide

C18H19BrClNO3 — CID 54856930

IUPAC2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
SMILESCC(C(O)c1ccccc1)N(C)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C18H19BrClNO3/c1-12(18(23)13-6-4-3-5-7-13)21(2)17(22)11-24-16-9-8-14(20)10-15(16)19/h3-10,12,18,23H,11H2,1-2H3
InChIKeyWGGLJKHCDAQQRL-UHFFFAOYSA-N
MW412.71 g/mol
LogP4.06
Rot. Bonds6

About 2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide

2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide (PubChem CID 54856930) has the molecular formula C18H19BrClNO3 and a molecular weight of 412.71 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
PubChem CID54856930
Molecular FormulaC18H19BrClNO3
Molecular Weight412.71 g/mol
Exact Mass411.02
IUPAC Name2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
SMILESCC(C(O)c1ccccc1)N(C)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C18H19BrClNO3/c1-12(18(23)13-6-4-3-5-7-13)21(2)17(22)11-24-16-9-8-14(20)10-15(16)19/h3-10,12,18,23H,11H2,1-2H3
InChIKeyWGGLJKHCDAQQRL-UHFFFAOYSA-N
XLogP4.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.71
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4,6-dichlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
CID 54856918
2-(4-chloro-3-methylphenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
CID 54856949
2-(4-bromo-2,6-dimethylphenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
CID 54856630
2-(2,3-dimethylphenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
CID 54856919
1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
CID 78949293
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 60831363
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-(4-phenylphenoxy)acetamide
CID 54856794
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100566003
5-bromo-2-ethoxy-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylbenzamide
CID 54856706
2-(2-bromo-4-chlorophenoxy)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 92679394
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11138684
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 54856792

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide (CID 54856930) is 2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide is CC(C(O)c1ccccc1)N(C)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide?
The InChIKey is WGGLJKHCDAQQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO3/c1-12(18(23)13-6-4-3-5-7-13)21(2)17(22)11-24-16-9-8-14(20)10-15(16)19/h3-10,12,18,23H,11H2,1-2H3.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide?
2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide has a molecular weight of 412.71 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide is sourced from PubChem (CID 54856930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).