2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

C20H25FIN3O — CID 111805047

IUPAC2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESCOCc1cc(C/N=C(\N)Nc2cccc3c2CCCC3)ccc1F.I
InChIInChI=1S/C20H24FN3O.HI/c1-25-13-16-11-14(9-10-18(16)21)12-23-20(22)24-19-8-4-6-15-5-2-3-7-17(15)19;/h4,6,8-11H,2-3,5,7,12-13H2,1H3,(H3,22,23,24);1H
InChIKeyOLQNUTIWCDKWLS-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.40
Rot. Bonds5

About 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111805047) has the molecular formula C20H25FIN3O and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
PubChem CID111805047
Molecular FormulaC20H25FIN3O
Molecular Weight469.34 g/mol
Exact Mass469.10
IUPAC Name2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESCOCc1cc(C/N=C(\N)Nc2cccc3c2CCCC3)ccc1F.I
InChIInChI=1S/C20H24FN3O.HI/c1-25-13-16-11-14(9-10-18(16)21)12-23-20(22)24-19-8-4-6-15-5-2-3-7-17(15)19;/h4,6,8-11H,2-3,5,7,12-13H2,1H3,(H3,22,23,24);1H
InChIKeyOLQNUTIWCDKWLS-UHFFFAOYSA-N
XLogP4.40
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.40
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

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721522
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721156
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721055
2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721212
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122101566
2-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119933993
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721243
2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721266
2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721056
2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721416
2-[[4-(dimethylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720749
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720763

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111805047) is 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is COCc1cc(C/N=C(\N)Nc2cccc3c2CCCC3)ccc1F.I.
What is the InChIKey of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The InChIKey is OLQNUTIWCDKWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O.HI/c1-25-13-16-11-14(9-10-18(16)21)12-23-20(22)24-19-8-4-6-15-5-2-3-7-17(15)19;/h4,6,8-11H,2-3,5,7,12-13H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 469.34 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111805047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).