1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C14H21F2IN6O — CID 111584908

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCc1nccn1C(F)F.I
InChIInChI=1S/C14H20F2N6O.HI/c1-9(2)11-6-10(23-21-11)7-19-14(17-3)20-8-12-18-4-5-22(12)13(15)16;/h4-6,9,13H,7-8H2,1-3H3,(H2,17,19,20);1H
InChIKeyJJVQQZGKOAVGGC-UHFFFAOYSA-N
MW454.26 g/mol
LogP2.87
Rot. Bonds6

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111584908) has the molecular formula C14H21F2IN6O and a molecular weight of 454.26 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111584908
Molecular FormulaC14H21F2IN6O
Molecular Weight454.26 g/mol
Exact Mass454.08
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCc1nccn1C(F)F.I
InChIInChI=1S/C14H20F2N6O.HI/c1-9(2)11-6-10(23-21-11)7-19-14(17-3)20-8-12-18-4-5-22(12)13(15)16;/h4-6,9,13H,7-8H2,1-3H3,(H2,17,19,20);1H
InChIKeyJJVQQZGKOAVGGC-UHFFFAOYSA-N
XLogP2.87
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 52.87
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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Related Compounds

5-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-isoxazolecarboxamide
CID 70777484
N-(1-imidazol-1-ylpropan-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboxamide
CID 71892864
N-(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 72135633
3-(1H-imidazol-2-yl)-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboxamide
CID 84585206
2-ethyl-4-{1-[(3-ethylisoxazol-5-yl)methyl]-1H-imidazol-2-yl}pyrimidine
CID 56861858
N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3-methylisoxazol-5-yl)methyl]cyclopropanamine
CID 77087731
3-propan-2-yl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-1,2-oxazole-5-carboxamide
CID 95768805
N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-ethylimidazole-2-carboxamide
CID 100743436
3-cyclopropyl-N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1,2-oxazole-5-carboxamide
CID 125441914
N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-isopropylisoxazole-5-carboxamide
CID 129611512
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 132302947
N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-2-(1-methyl-1H-imidazol-2-yl)ethanamine
CID 132416955

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111584908) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cc(C(C)C)no1)NCc1nccn1C(F)F.I.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is JJVQQZGKOAVGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N6O.HI/c1-9(2)11-6-10(23-21-11)7-19-14(17-3)20-8-12-18-4-5-22(12)13(15)16;/h4-6,9,13H,7-8H2,1-3H3,(H2,17,19,20);1H.
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 454.26 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).