1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide

C19H28F2IN3O — CID 119161415

IUPAC1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NC(C)c1ccc(F)cc1F)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C19H27F2N3O.HI/c1-11(13-8-7-12(20)10-15(13)21)23-18(22-4)24-16-14-6-5-9-25-17(14)19(16,2)3;/h7-8,10-11,14,16-17H,5-6,9H2,1-4H3,(H2,22,23,24);1H
InChIKeyJFRGNVWFJAJDCM-UHFFFAOYSA-N
MW479.35 g/mol
LogP4.01
Rot. Bonds3

About 1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide

1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide (PubChem CID 119161415) has the molecular formula C19H28F2IN3O and a molecular weight of 479.35 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
PubChem CID119161415
Molecular FormulaC19H28F2IN3O
Molecular Weight479.35 g/mol
Exact Mass479.12
IUPAC Name1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NC(C)c1ccc(F)cc1F)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C19H27F2N3O.HI/c1-11(13-8-7-12(20)10-15(13)21)23-18(22-4)24-16-14-6-5-9-25-17(14)19(16,2)3;/h7-8,10-11,14,16-17H,5-6,9H2,1-4H3,(H2,22,23,24);1H
InChIKeyJFRGNVWFJAJDCM-UHFFFAOYSA-N
XLogP4.01
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 119145751
1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109402479
1-cyclopentyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119145712
1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109392243
N-[2-[[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide
CID 119154556
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 119152356
2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111542423
1-[(4-chlorophenyl)methyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 111755951
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111756144
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119162519
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403012
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111755885

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide (CID 119161415) is 1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide is C/N=C(\NC(C)c1ccc(F)cc1F)NC1C2CCCOC2C1(C)C.I.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide?
The InChIKey is JFRGNVWFJAJDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O.HI/c1-11(13-8-7-12(20)10-15(13)21)23-18(22-4)24-16-14-6-5-9-25-17(14)19(16,2)3;/h7-8,10-11,14,16-17H,5-6,9H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide?
1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide has a molecular weight of 479.35 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119161415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).