4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide

C16H23BrN2O2 — CID 57345461

IUPAC4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide
SMILESCCC[C@@H](CN1CC(O)C1)N(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O2/c1-3-4-14(9-19-10-15(20)11-19)18(2)16(21)12-5-7-13(17)8-6-12/h5-8,14-15,20H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyLZERREXFMKUZNA-AWEZNQCLSA-N
MW355.28 g/mol
LogP2.37
Rot. Bonds6

About 4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide

4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide (PubChem CID 57345461) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide
PubChem CID57345461
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide
SMILESCCC[C@@H](CN1CC(O)C1)N(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O2/c1-3-4-14(9-19-10-15(20)11-19)18(2)16(21)12-5-7-13(17)8-6-12/h5-8,14-15,20H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyLZERREXFMKUZNA-AWEZNQCLSA-N
XLogP2.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride
CID 67773350
N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide
CID 67772910
4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide
CID 67773636
4-bromo-N-methyl-N-pentan-2-ylbenzamide
CID 43430203
4-chloro-N-[1-(3-hydroxyazetidin-1-yl)propan-2-yl]-N-methylbenzamide
CID 67773383
3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide
CID 67774102
4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide
CID 67774502
2,5-difluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide
CID 67774372
4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide
CID 67776004
3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide
CID 57345466
N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide
CID 161098228
4-bromo-N-[1-(3-hydroxy-3-methylazetidin-1-yl)-3-methylbutan-2-yl]-N-methylbenzamide
CID 67773096

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide (CID 57345461) is 4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide is CCC[C@@H](CN1CC(O)C1)N(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide?
The InChIKey is LZERREXFMKUZNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-3-4-14(9-19-10-15(20)11-19)18(2)16(21)12-5-7-13(17)8-6-12/h5-8,14-15,20H,3-4,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide?
4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide has a molecular weight of 355.28 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 57345461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).