2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

C21H28IN3O — CID 111721056

IUPAC2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESCCOCc1ccccc1C/N=C(\N)Nc1cccc2c1CCCC2.I
InChIInChI=1S/C21H27N3O.HI/c1-2-25-15-18-10-4-3-9-17(18)14-23-21(22)24-20-13-7-11-16-8-5-6-12-19(16)20;/h3-4,7,9-11,13H,2,5-6,8,12,14-15H2,1H3,(H3,22,23,24);1H
InChIKeyIRMPHSJDNOCWLU-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.65
Rot. Bonds6

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

2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111721056) has the molecular formula C21H28IN3O and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
PubChem CID111721056
Molecular FormulaC21H28IN3O
Molecular Weight465.38 g/mol
Exact Mass465.13
IUPAC Name2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESCCOCc1ccccc1C/N=C(\N)Nc1cccc2c1CCCC2.I
InChIInChI=1S/C21H27N3O.HI/c1-2-25-15-18-10-4-3-9-17(18)14-23-21(22)24-20-13-7-11-16-8-5-6-12-19(16)20;/h3-4,7,9-11,13H,2,5-6,8,12,14-15H2,1H3,(H3,22,23,24);1H
InChIKeyIRMPHSJDNOCWLU-UHFFFAOYSA-N
XLogP4.65
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.65
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-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721055
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111805047
2-(quinolin-8-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721553
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
2-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720591
2-(5-methoxypentyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721526
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
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,3-thiazol-2-ylmethyl)guanidine
CID 119142337
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine
CID 55063954
2-[2-(2-hydroxyethyl)pentyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111822697

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111721056) is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is CCOCc1ccccc1C/N=C(\N)Nc1cccc2c1CCCC2.I.
What is the InChIKey of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The InChIKey is IRMPHSJDNOCWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.HI/c1-2-25-15-18-10-4-3-9-17(18)14-23-21(22)24-20-13-7-11-16-8-5-6-12-19(16)20;/h3-4,7,9-11,13H,2,5-6,8,12,14-15H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111721056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).