1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine

C18H18N4O — CID 67531748

IUPAC1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCOc1ccccc1C/N=C(\N)Nc1cc2ccccc2cn1
InChIInChI=1S/C18H18N4O/c1-23-16-9-5-4-8-15(16)12-21-18(19)22-17-10-13-6-2-3-7-14(13)11-20-17/h2-11H,12H2,1H3,(H3,19,20,21,22)
InChIKeyXIPAGHFMJQLRMI-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.17
Rot. Bonds4

About 1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine

1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine (PubChem CID 67531748) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine
PubChem CID67531748
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCOc1ccccc1C/N=C(\N)Nc1cc2ccccc2cn1
InChIInChI=1S/C18H18N4O/c1-23-16-9-5-4-8-15(16)12-21-18(19)22-17-10-13-6-2-3-7-14(13)11-20-17/h2-11H,12H2,1H3,(H3,19,20,21,22)
InChIKeyXIPAGHFMJQLRMI-UHFFFAOYSA-N
XLogP3.17
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine (CID 67531748) is 1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine is COc1ccccc1C/N=C(\N)Nc1cc2ccccc2cn1.
What is the InChIKey of 1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine?
The InChIKey is XIPAGHFMJQLRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-23-16-9-5-4-8-15(16)12-21-18(19)22-17-10-13-6-2-3-7-14(13)11-20-17/h2-11H,12H2,1H3,(H3,19,20,21,22).
What are the key properties of 1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine?
1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine has a molecular weight of 306.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 67531748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).