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

C20H26FIN4 — CID 111721522

IUPAC2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESCN(C)c1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)cc1F.I
InChIInChI=1S/C20H25FN4.HI/c1-25(2)19-11-10-14(12-17(19)21)13-23-20(22)24-18-9-5-7-15-6-3-4-8-16(15)18;/h5,7,9-12H,3-4,6,8,13H2,1-2H3,(H3,22,23,24);1H
InChIKeyRRQVBWVZQTVDSL-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.32
Rot. Bonds4

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

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111721522) has the molecular formula C20H26FIN4 and a molecular weight of 468.36 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
PubChem CID111721522
Molecular FormulaC20H26FIN4
Molecular Weight468.36 g/mol
Exact Mass468.12
IUPAC Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESCN(C)c1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)cc1F.I
InChIInChI=1S/C20H25FN4.HI/c1-25(2)19-11-10-14(12-17(19)21)13-23-20(22)24-18-9-5-7-15-6-3-4-8-16(15)18;/h5,7,9-12H,3-4,6,8,13H2,1-2H3,(H3,22,23,24);1H
InChIKeyRRQVBWVZQTVDSL-UHFFFAOYSA-N
XLogP4.32
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.32
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)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720749
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111805047
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720763
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087412
2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721266
2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721416
2-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119933993
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122101566
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721156
2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721212
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721055
4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111720979

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111721522) is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is CN(C)c1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)cc1F.I.
What is the InChIKey of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The InChIKey is RRQVBWVZQTVDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4.HI/c1-25(2)19-11-10-14(12-17(19)21)13-23-20(22)24-18-9-5-7-15-6-3-4-8-16(15)18;/h5,7,9-12H,3-4,6,8,13H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 468.36 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111721522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).