2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide

C18H19IN4O — CID 111039294

IUPAC2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1nccc2ccccc12.I
InChIInChI=1S/C18H18N4O.HI/c1-23-17-9-5-4-8-15(17)22-18(19)21-12-16-14-7-3-2-6-13(14)10-11-20-16;/h2-11H,12H2,1H3,(H3,19,21,22);1H
InChIKeyHCMDTCDILYXIJH-UHFFFAOYSA-N
MW434.28 g/mol
LogP3.79
Rot. Bonds4

About 2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide

2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111039294) has the molecular formula C18H19IN4O and a molecular weight of 434.28 g/mol. Its IUPAC name is 2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
PubChem CID111039294
Molecular FormulaC18H19IN4O
Molecular Weight434.28 g/mol
Exact Mass434.06
IUPAC Name2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1nccc2ccccc12.I
InChIInChI=1S/C18H18N4O.HI/c1-23-17-9-5-4-8-15(17)22-18(19)21-12-16-14-7-3-2-6-13(14)10-11-20-16;/h2-11H,12H2,1H3,(H3,19,21,22);1H
InChIKeyHCMDTCDILYXIJH-UHFFFAOYSA-N
XLogP3.79
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.79
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

1-(2-methoxyphenyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046321
1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
CID 111039356
1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 119117968
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111039322
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111087443
2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720826
1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111802603
2-[2-(4-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036195
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809135
1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682705
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034020

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide (CID 111039294) is 2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/Cc1nccc2ccccc12.I.
What is the InChIKey of 2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is HCMDTCDILYXIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O.HI/c1-23-17-9-5-4-8-15(17)22-18(19)21-12-16-14-7-3-2-6-13(14)10-11-20-16;/h2-11H,12H2,1H3,(H3,19,21,22);1H.
What are the key properties of 2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide?
2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 434.28 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111039294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).