4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide

C22H25ClN2O3 — CID 98773849

About 4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide

4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 98773849) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 98773849
• Molecular Formula: C22H25ClN2O3
• Molecular Weight: 400.91 g/mol
• Exact Mass: 400.16
• IUPAC Name: 4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: C[C@@H]1CN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)C[C@H](C)O1
• InChI: InChI=1S/C22H25ClN2O3/c1-15-13-25(14-16(2)28-15)22(27)20(12-17-6-4-3-5-7-17)24-21(26)18-8-10-19(23)11-9-18/h3-11,15-16,20H,12-14H2,1-2H3,(H,24,26)/t15-,16+,20-/m0/s1
• InChIKey: SZCCXEXIHXCIBJ-YRNRMSPPSA-N
• XLogP: 3.32
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.91
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 98773849) is 4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide is C[C@@H]1CN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)C[C@H](C)O1.

What is the InChIKey of 4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is SZCCXEXIHXCIBJ-YRNRMSPPSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-15-13-25(14-16(2)28-15)22(27)20(12-17-6-4-3-5-7-17)24-21(26)18-8-10-19(23)11-9-18/h3-11,15-16,20H,12-14H2,1-2H3,(H,24,26)/t15-,16+,20-/m0/s1.

What are the key properties of 4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?

4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 400.91 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 98773849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).