2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

C21H37F3IN5O2 — CID 111987286

IUPAC2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCC(O)(c1nccn1C)C(F)(F)F.I
InChIInChI=1S/C21H36F3N5O2.HI/c1-6-25-18(28-14-15-8-7-13-31-16(15)19(2,3)4)27-10-9-20(30,21(22,23)24)17-26-11-12-29(17)5;/h11-12,15-16,30H,6-10,13-14H2,1-5H3,(H2,25,27,28);1H
InChIKeyWBBVWOGWWADCLJ-UHFFFAOYSA-N
MW575.46 g/mol
LogP3.57
Rot. Bonds7

About 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111987286) has the molecular formula C21H37F3IN5O2 and a molecular weight of 575.46 g/mol. Its IUPAC name is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID111987286
Molecular FormulaC21H37F3IN5O2
Molecular Weight575.46 g/mol
Exact Mass575.19
IUPAC Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCC(O)(c1nccn1C)C(F)(F)F.I
InChIInChI=1S/C21H36F3N5O2.HI/c1-6-25-18(28-14-15-8-7-13-31-16(15)19(2,3)4)27-10-9-20(30,21(22,23)24)17-26-11-12-29(17)5;/h11-12,15-16,30H,6-10,13-14H2,1-5H3,(H2,25,27,28);1H
InChIKeyWBBVWOGWWADCLJ-UHFFFAOYSA-N
XLogP3.57
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.46
LogP ≤ 53.57
H-Bond Donors ≤ 53
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-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 111987286) is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCOC1C(C)(C)C)NCCC(O)(c1nccn1C)C(F)(F)F.I.
What is the InChIKey of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is WBBVWOGWWADCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F3N5O2.HI/c1-6-25-18(28-14-15-8-7-13-31-16(15)19(2,3)4)27-10-9-20(30,21(22,23)24)17-26-11-12-29(17)5;/h11-12,15-16,30H,6-10,13-14H2,1-5H3,(H2,25,27,28);1H.
What are the key properties of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 575.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111987286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).