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

C20H27IN4O — CID 111067307

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(C)N2CCc3ccccc3C2)cc1.I
InChIInChI=1S/C20H26N4O.HI/c1-15(24-12-11-16-5-3-4-6-17(16)14-24)13-22-20(21)23-18-7-9-19(25-2)10-8-18;/h3-10,15H,11-14H2,1-2H3,(H3,21,22,23);1H
InChIKeyQAMLJZKNRJSFSG-UHFFFAOYSA-N
MW466.37 g/mol
LogP3.49
Rot. Bonds5

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111067307) has the molecular formula C20H27IN4O and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111067307
Molecular FormulaC20H27IN4O
Molecular Weight466.37 g/mol
Exact Mass466.12
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(C)N2CCc3ccccc3C2)cc1.I
InChIInChI=1S/C20H26N4O.HI/c1-15(24-12-11-16-5-3-4-6-17(16)14-24)13-22-20(21)23-18-7-9-19(25-2)10-8-18;/h3-10,15H,11-14H2,1-2H3,(H3,21,22,23);1H
InChIKeyQAMLJZKNRJSFSG-UHFFFAOYSA-N
XLogP3.49
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110926321
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111067352
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
CID 111067320
1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine
CID 111067324
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098108
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111067740
1-(4-methoxyphenyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111028961
2-[2-(4-methylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110935137
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine
CID 111056121
1-(3-chloro-4-methoxyphenyl)-2-[2-(2,3-dihydroindol-1-yl)propyl]guanidine;hydroiodide
CID 111067811
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111057638
1-(3-chloro-4-methoxyphenyl)-2-[2-(2,3-dihydroindol-1-yl)propyl]guanidine
CID 111067812

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111067307) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC(C)N2CCc3ccccc3C2)cc1.I.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is QAMLJZKNRJSFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.HI/c1-15(24-12-11-16-5-3-4-6-17(16)14-24)13-22-20(21)23-18-7-9-19(25-2)10-8-18;/h3-10,15H,11-14H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111067307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).