5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane

C17H27ClN2O3 — CID 171074475

IUPAC5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane
SMILESCC.CNC(=O)c1cc(Cl)cc(CN2CC(C)O[C@H](C)C2)c1O
InChIInChI=1S/C15H21ClN2O3.C2H6/c1-9-6-18(7-10(2)21-9)8-11-4-12(16)5-13(14(11)19)15(20)17-3;1-2/h4-5,9-10,19H,6-8H2,1-3H3,(H,17,20);1-2H3/t9-,10?;/m1./s1
InChIKeyQIMBRNHJIZDUIG-UVUXOWFKSA-N
MW342.87 g/mol
LogP3.04
Rot. Bonds3

About 5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane

5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane (PubChem CID 171074475) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is 5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane.

Molecular Properties

Compound Name5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane
PubChem CID171074475
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Name5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane
SMILESCC.CNC(=O)c1cc(Cl)cc(CN2CC(C)O[C@H](C)C2)c1O
InChIInChI=1S/C15H21ClN2O3.C2H6/c1-9-6-18(7-10(2)21-9)8-11-4-12(16)5-13(14(11)19)15(20)17-3;1-2/h4-5,9-10,19H,6-8H2,1-3H3,(H,17,20);1-2H3/t9-,10?;/m1./s1
InChIKeyQIMBRNHJIZDUIG-UVUXOWFKSA-N
XLogP3.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane?
The IUPAC name of 5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane (CID 171074475) is 5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane.
What is the SMILES notation for 5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane?
The canonical SMILES for 5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane is CC.CNC(=O)c1cc(Cl)cc(CN2CC(C)O[C@H](C)C2)c1O.
What is the InChIKey of 5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane?
The InChIKey is QIMBRNHJIZDUIG-UVUXOWFKSA-N. The full InChI is InChI=1S/C15H21ClN2O3.C2H6/c1-9-6-18(7-10(2)21-9)8-11-4-12(16)5-13(14(11)19)15(20)17-3;1-2/h4-5,9-10,19H,6-8H2,1-3H3,(H,17,20);1-2H3/t9-,10?;/m1./s1.
What are the key properties of 5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane?
5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane has a molecular weight of 342.87 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-methylbenzamide;ethane is sourced from PubChem (CID 171074475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).