2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide

C20H22BrNO3 — CID 122243831

IUPAC2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide
SMILESO=C(NCC(O)(c1ccccc1)C1CCOCC1)c1ccccc1Br
InChIInChI=1S/C20H22BrNO3/c21-18-9-5-4-8-17(18)19(23)22-14-20(24,15-6-2-1-3-7-15)16-10-12-25-13-11-16/h1-9,16,24H,10-14H2,(H,22,23)
InChIKeyAQGJVYFYGAMVKV-UHFFFAOYSA-N
MW404.30 g/mol
LogP3.49
Rot. Bonds5

About 2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide

2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide (PubChem CID 122243831) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is 2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide
PubChem CID122243831
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide
SMILESO=C(NCC(O)(c1ccccc1)C1CCOCC1)c1ccccc1Br
InChIInChI=1S/C20H22BrNO3/c21-18-9-5-4-8-17(18)19(23)22-14-20(24,15-6-2-1-3-7-15)16-10-12-25-13-11-16/h1-9,16,24H,10-14H2,(H,22,23)
InChIKeyAQGJVYFYGAMVKV-UHFFFAOYSA-N
XLogP3.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(2S)-2-hydroxy-2-phenylpropyl]benzamide
CID 95368019
N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide
CID 122243818
3-(2-bromophenyl)-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]propanamide
CID 99983094
N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 171137086
2-bromo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1340930
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-(dimethylamino)benzamide
CID 90535391
4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280132
N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]butane-1-sulfonamide
CID 122243861
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-oxochromene-2-carboxamide
CID 71788780
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-oxochromene-2-carboxamide
CID 95379433
N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-N-propyloxamide
CID 90535556

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide (CID 122243831) is 2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide is O=C(NCC(O)(c1ccccc1)C1CCOCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide?
The InChIKey is AQGJVYFYGAMVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3/c21-18-9-5-4-8-17(18)19(23)22-14-20(24,15-6-2-1-3-7-15)16-10-12-25-13-11-16/h1-9,16,24H,10-14H2,(H,22,23).
What are the key properties of 2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide?
2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide has a molecular weight of 404.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]benzamide is sourced from PubChem (CID 122243831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).