2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide

C20H27IN4 — CID 111055512

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCN2CCc3ccccc3C2)c1.I
InChIInChI=1S/C20H26N4.HI/c1-2-16-6-5-9-19(14-16)23-20(21)22-11-13-24-12-10-17-7-3-4-8-18(17)15-24;/h3-9,14H,2,10-13,15H2,1H3,(H3,21,22,23);1H
InChIKeyHLIJIENBVQHDCE-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.65
Rot. Bonds5

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide (PubChem CID 111055512) has the molecular formula C20H27IN4 and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
PubChem CID111055512
Molecular FormulaC20H27IN4
Molecular Weight450.37 g/mol
Exact Mass450.13
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCN2CCc3ccccc3C2)c1.I
InChIInChI=1S/C20H26N4.HI/c1-2-16-6-5-9-19(14-16)23-20(21)22-11-13-24-12-10-17-7-3-4-8-18(17)15-24;/h3-9,14H,2,10-13,15H2,1H3,(H3,21,22,23);1H
InChIKeyHLIJIENBVQHDCE-UHFFFAOYSA-N
XLogP3.65
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.65
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-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-(3-ethylphenyl)guanidine
CID 111752612
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide
CID 110914892
tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111070953
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111078789
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111057599
1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077526
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111057638
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
CID 137156939
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
1-(3-ethylphenyl)-2-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031276
1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111055120

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide (CID 111055512) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide is CCc1cccc(N/C(N)=N/CCN2CCc3ccccc3C2)c1.I.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The InChIKey is HLIJIENBVQHDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4.HI/c1-2-16-6-5-9-19(14-16)23-20(21)22-11-13-24-12-10-17-7-3-4-8-18(17)15-24;/h3-9,14H,2,10-13,15H2,1H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide has a molecular weight of 450.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111055512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).