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

C15H23F2IN6O — CID 111584343

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C15H22F2N6O.HI/c1-4-18-15(20-8-11-7-12(10(2)3)22-24-11)21-9-13-19-5-6-23(13)14(16)17;/h5-7,10,14H,4,8-9H2,1-3H3,(H2,18,20,21);1H
InChIKeyDLPWJNQRGQRTFW-UHFFFAOYSA-N
MW468.29 g/mol
LogP3.26
Rot. Bonds7

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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111584343) has the molecular formula C15H23F2IN6O and a molecular weight of 468.29 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111584343
Molecular FormulaC15H23F2IN6O
Molecular Weight468.29 g/mol
Exact Mass468.09
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C15H22F2N6O.HI/c1-4-18-15(20-8-11-7-12(10(2)3)22-24-11)21-9-13-19-5-6-23(13)14(16)17;/h5-7,10,14H,4,8-9H2,1-3H3,(H2,18,20,21);1H
InChIKeyDLPWJNQRGQRTFW-UHFFFAOYSA-N
XLogP3.26
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.29
LogP ≤ 53.26
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
5'-methyl-1-[(3-methylisoxazol-5-yl)methyl]-1H,3'H-2,4'-biimidazole
CID 56861276
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111584343) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nccn1C(F)F)NCc1cc(C(C)C)no1.I.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is DLPWJNQRGQRTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N6O.HI/c1-4-18-15(20-8-11-7-12(10(2)3)22-24-11)21-9-13-19-5-6-23(13)14(16)17;/h5-7,10,14H,4,8-9H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 468.29 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).