4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide

C16H21BrN2O2 — CID 67773636

IUPAC4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1)C(CN1CC(O)C1)C1CC1
InChIInChI=1S/C16H21BrN2O2/c1-18(16(21)12-4-6-13(17)7-5-12)15(11-2-3-11)10-19-8-14(20)9-19/h4-7,11,14-15,20H,2-3,8-10H2,1H3
InChIKeyKEODOGJZMTVLQY-UHFFFAOYSA-N
MW353.26 g/mol
LogP1.98
Rot. Bonds5

About 4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide

4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide (PubChem CID 67773636) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide
PubChem CID67773636
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1)C(CN1CC(O)C1)C1CC1
InChIInChI=1S/C16H21BrN2O2/c1-18(16(21)12-4-6-13(17)7-5-12)15(11-2-3-11)10-19-8-14(20)9-19/h4-7,11,14-15,20H,2-3,8-10H2,1H3
InChIKeyKEODOGJZMTVLQY-UHFFFAOYSA-N
XLogP1.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide (CID 67773636) is 4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide is CN(C(=O)c1ccc(Br)cc1)C(CN1CC(O)C1)C1CC1.
What is the InChIKey of 4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide?
The InChIKey is KEODOGJZMTVLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-18(16(21)12-4-6-13(17)7-5-12)15(11-2-3-11)10-19-8-14(20)9-19/h4-7,11,14-15,20H,2-3,8-10H2,1H3.
What are the key properties of 4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide?
4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide has a molecular weight of 353.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 67773636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).