2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

C17H26F3IN6O2 — CID 109431932

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCC(O)(c1nccn1C)C(F)(F)F.I
InChIInChI=1S/C17H25F3N6O2.HI/c1-5-21-15(24-10-13-25-11(2)12(3)28-13)23-7-6-16(27,17(18,19)20)14-22-8-9-26(14)4;/h8-9,27H,5-7,10H2,1-4H3,(H2,21,23,24);1H
InChIKeyGUIXRRSCVSDYTJ-UHFFFAOYSA-N
MW530.33 g/mol
LogP2.54
Rot. Bonds7

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 109431932) has the molecular formula C17H26F3IN6O2 and a molecular weight of 530.33 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID109431932
Molecular FormulaC17H26F3IN6O2
Molecular Weight530.33 g/mol
Exact Mass530.11
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCC(O)(c1nccn1C)C(F)(F)F.I
InChIInChI=1S/C17H25F3N6O2.HI/c1-5-21-15(24-10-13-25-11(2)12(3)28-13)23-7-6-16(27,17(18,19)20)14-22-8-9-26(14)4;/h8-9,27H,5-7,10H2,1-4H3,(H2,21,23,24);1H
InChIKeyGUIXRRSCVSDYTJ-UHFFFAOYSA-N
XLogP2.54
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.33
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[1-(difluoromethyl)imidazol-2-yl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 102673203
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109428479
2-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430561
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 109431933
5-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-oxazole-4-carboxamide
CID 110922534
2-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111990634
2-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111990635
4,5-Dimethyl-2-[[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]methyl]-1,3-oxazole
CID 128978590
4,5-dimethyl-2-[[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,3-oxazole
CID 129006534
4,5-dimethyl-2-[[(3R)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]methyl]-1,3-oxazole
CID 129351186
4,5-dimethyl-2-[[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]methyl]-1,3-oxazole
CID 129351187
2-[[4-[[1-(Difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 132373126

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 109431932) is 2-[(4,5-dimethyl-1,3-oxazol-2-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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCCC(O)(c1nccn1C)C(F)(F)F.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is GUIXRRSCVSDYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N6O2.HI/c1-5-21-15(24-10-13-25-11(2)12(3)28-13)23-7-6-16(27,17(18,19)20)14-22-8-9-26(14)4;/h8-9,27H,5-7,10H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 530.33 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109431932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).