N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide

C16H21F2N3O3 — CID 87473394

IUPACN-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1cc(CO)c(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1F
InChIInChI=1S/C16H21F2N3O3/c1-9-6-21(7-10(2)24-9)16-13(8-22)4-12(14(17)15(16)18)5-19-20-11(3)23/h4-5,9-10,22H,6-8H2,1-3H3,(H,20,23)/b19-5+/t9-,10+
InChIKeyXOYCYCRFXWDNAU-JUOCYPQXSA-N
MW341.36 g/mol
LogP1.54
Rot. Bonds4

About N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide

N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide (PubChem CID 87473394) has the molecular formula C16H21F2N3O3 and a molecular weight of 341.36 g/mol. Its IUPAC name is N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide
PubChem CID87473394
Molecular FormulaC16H21F2N3O3
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC NameN-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1cc(CO)c(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1F
InChIInChI=1S/C16H21F2N3O3/c1-9-6-21(7-10(2)24-9)16-13(8-22)4-12(14(17)15(16)18)5-19-20-11(3)23/h4-5,9-10,22H,6-8H2,1-3H3,(H,20,23)/b19-5+/t9-,10+
InChIKeyXOYCYCRFXWDNAU-JUOCYPQXSA-N
XLogP1.54
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide (CID 87473394) is N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide is CC(=O)N/N=C/c1cc(CO)c(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1F.
What is the InChIKey of N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide?
The InChIKey is XOYCYCRFXWDNAU-JUOCYPQXSA-N. The full InChI is InChI=1S/C16H21F2N3O3/c1-9-6-21(7-10(2)24-9)16-13(8-22)4-12(14(17)15(16)18)5-19-20-11(3)23/h4-5,9-10,22H,6-8H2,1-3H3,(H,20,23)/b19-5+/t9-,10+.
What are the key properties of N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide?
N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide has a molecular weight of 341.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 87473394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).