3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide

C18H20BrNO3 — CID 54856700

IUPAC3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C(C)C(O)c2ccccc2)cc1Br
InChIInChI=1S/C18H20BrNO3/c1-12(17(21)13-7-5-4-6-8-13)20(2)18(22)14-9-10-16(23-3)15(19)11-14/h4-12,17,21H,1-3H3
InChIKeyZGTSHVLMDZWBNI-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.65
Rot. Bonds5

About 3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide

3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide (PubChem CID 54856700) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide
PubChem CID54856700
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C(C)C(O)c2ccccc2)cc1Br
InChIInChI=1S/C18H20BrNO3/c1-12(17(21)13-7-5-4-6-8-13)20(2)18(22)14-9-10-16(23-3)15(19)11-14/h4-12,17,21H,1-3H3
InChIKeyZGTSHVLMDZWBNI-UHFFFAOYSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide;N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide
CID 158962259
N-(1-hydroxy-1-phenylpropan-2-yl)-2-methoxy-N-methylbenzamide
CID 54856631
3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
CID 61025993
3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide
CID 113254689
5-bromo-2-ethoxy-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylbenzamide
CID 54856706
3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide
CID 114308336
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-3-(2-methylpropoxy)benzamide
CID 54856733
2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
CID 54856930
3-bromo-N-(2-hydroxy-1-phenylethyl)-4-methoxybenzamide
CID 63182178
(2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
CID 11793595
3-bromo-N-[(2-hydroxyphenyl)methyl]-4-methoxy-N-methylbenzamide
CID 60978582
N-benzyl-3-bromo-N-ethyl-4-methoxybenzamide
CID 60660630

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide?
The IUPAC name of 3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide (CID 54856700) is 3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)C(C)C(O)c2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide?
The InChIKey is ZGTSHVLMDZWBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-12(17(21)13-7-5-4-6-8-13)20(2)18(22)14-9-10-16(23-3)15(19)11-14/h4-12,17,21H,1-3H3.
What are the key properties of 3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide?
3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide has a molecular weight of 378.27 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 54856700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).