2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide

C14H23F3IN5O2 — CID 120661191

IUPAC2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide
SMILESCC1CN(/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)CCO1.I
InChIInChI=1S/C14H22F3N5O2.HI/c1-10-9-22(7-8-24-10)12(18)20-4-3-13(23,14(15,16)17)11-19-5-6-21(11)2;/h5-6,10,23H,3-4,7-9H2,1-2H3,(H2,18,20);1H
InChIKeyJVMAZWDSCGQZCQ-UHFFFAOYSA-N
MW477.27 g/mol
LogP1.21
Rot. Bonds4

About 2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide

2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 120661191) has the molecular formula C14H23F3IN5O2 and a molecular weight of 477.27 g/mol. Its IUPAC name is 2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID120661191
Molecular FormulaC14H23F3IN5O2
Molecular Weight477.27 g/mol
Exact Mass477.08
IUPAC Name2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide
SMILESCC1CN(/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)CCO1.I
InChIInChI=1S/C14H22F3N5O2.HI/c1-10-9-22(7-8-24-10)12(18)20-4-3-13(23,14(15,16)17)11-19-5-6-21(11)2;/h5-6,10,23H,3-4,7-9H2,1-2H3,(H2,18,20);1H
InChIKeyJVMAZWDSCGQZCQ-UHFFFAOYSA-N
XLogP1.21
TPSA88.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide (CID 120661191) is 2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide is CC1CN(/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)CCO1.I.
What is the InChIKey of 2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is JVMAZWDSCGQZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O2.HI/c1-10-9-22(7-8-24-10)12(18)20-4-3-13(23,14(15,16)17)11-19-5-6-21(11)2;/h5-6,10,23H,3-4,7-9H2,1-2H3,(H2,18,20);1H.
What are the key properties of 2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide?
2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 477.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120661191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).