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

C21H36F3N5O2 — CID 111987287

IUPAC2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C21H36F3N5O2/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)
InChIKeyQWWGRNLTZBKPTD-UHFFFAOYSA-N
MW447.55 g/mol
LogP2.96
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

2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (PubChem CID 111987287) has the molecular formula C21H36F3N5O2 and a molecular weight of 447.55 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.

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
PubChem CID111987287
Molecular FormulaC21H36F3N5O2
Molecular Weight447.55 g/mol
Exact Mass447.28
IUPAC Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C21H36F3N5O2/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)
InChIKeyQWWGRNLTZBKPTD-UHFFFAOYSA-N
XLogP2.96
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.96
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'}

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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?
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 (CID 111987287) is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.
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?
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 is CCN/C(=N\CC1CCCOC1C(C)(C)C)NCCC(O)(c1nccn1C)C(F)(F)F.
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?
The InChIKey is QWWGRNLTZBKPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F3N5O2/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).
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?
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine has a molecular weight of 447.55 g/mol, XLogP of 2.96, 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 is sourced from PubChem (CID 111987287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).