2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C18H25F2IN4O2 — CID 109431976

IUPAC2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)F)c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C18H24F2N4O2.HI/c1-4-21-18(23-10-17-24-12(2)13(3)26-17)22-9-14-6-5-7-15(8-14)25-11-16(19)20;/h5-8,16H,4,9-11H2,1-3H3,(H2,21,22,23);1H
InChIKeyRKJBWPFNWNFRLW-UHFFFAOYSA-N
MW494.32 g/mol
LogP3.81
Rot. Bonds8

About 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109431976) has the molecular formula C18H25F2IN4O2 and a molecular weight of 494.32 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID109431976
Molecular FormulaC18H25F2IN4O2
Molecular Weight494.32 g/mol
Exact Mass494.10
IUPAC Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)F)c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C18H24F2N4O2.HI/c1-4-21-18(23-10-17-24-12(2)13(3)26-17)22-9-14-6-5-7-15(8-14)25-11-16(19)20;/h5-8,16H,4,9-11H2,1-3H3,(H2,21,22,23);1H
InChIKeyRKJBWPFNWNFRLW-UHFFFAOYSA-N
XLogP3.81
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.32
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109431131
2-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109432520
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109432498
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251362
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 109428653
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111228181
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431053
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892506
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849869
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015600
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 109428602

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 109431976) is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)F)c1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is RKJBWPFNWNFRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O2.HI/c1-4-21-18(23-10-17-24-12(2)13(3)26-17)22-9-14-6-5-7-15(8-14)25-11-16(19)20;/h5-8,16H,4,9-11H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 494.32 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109431976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).