4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride

C16H24Cl2N2O2 — CID 67773350

IUPAC4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride
SMILESCCCC(CN1CC(O)C1)N(C)C(=O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C16H23ClN2O2.ClH/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;1H
InChIKeyIXRJCUPRFPLRMY-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.68
Rot. Bonds6

About 4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride

4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride (PubChem CID 67773350) has the molecular formula C16H24Cl2N2O2 and a molecular weight of 347.29 g/mol. Its IUPAC name is 4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride
PubChem CID67773350
Molecular FormulaC16H24Cl2N2O2
Molecular Weight347.29 g/mol
Exact Mass346.12
IUPAC Name4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride
SMILESCCCC(CN1CC(O)C1)N(C)C(=O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C16H23ClN2O2.ClH/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;1H
InChIKeyIXRJCUPRFPLRMY-UHFFFAOYSA-N
XLogP2.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide
CID 57345461
4-chloro-N-[1-(3-hydroxyazetidin-1-yl)propan-2-yl]-N-methylbenzamide
CID 67773383
N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide
CID 67772910
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
3-(difluoromethyl)-N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide
CID 67774102
3-chloro-N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
CID 57345483
3-chloro-N-[1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
CID 67773815
3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
CID 67774174
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-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide
CID 67773636

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride (CID 67773350) is 4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride is CCCC(CN1CC(O)C1)N(C)C(=O)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride?
The InChIKey is IXRJCUPRFPLRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2.ClH/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;1H.
What are the key properties of 4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride?
4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride has a molecular weight of 347.29 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 67773350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).