2-(5-phenylmethoxyisoquinolin-1-yl)guanidine

C17H16N4O — CID 21192457

IUPAC2-(5-phenylmethoxyisoquinolin-1-yl)guanidine
SMILESNC(N)=Nc1nccc2c(OCc3ccccc3)cccc12
InChIInChI=1S/C17H16N4O/c18-17(19)21-16-14-7-4-8-15(13(14)9-10-20-16)22-11-12-5-2-1-3-6-12/h1-10H,11H2,(H4,18,19,20,21)
InChIKeyKMGPZVZUHUMNQX-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.72
Rot. Bonds4

About 2-(5-phenylmethoxyisoquinolin-1-yl)guanidine

2-(5-phenylmethoxyisoquinolin-1-yl)guanidine (PubChem CID 21192457) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(5-phenylmethoxyisoquinolin-1-yl)guanidine.

Molecular Properties

Compound Name2-(5-phenylmethoxyisoquinolin-1-yl)guanidine
PubChem CID21192457
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-(5-phenylmethoxyisoquinolin-1-yl)guanidine
SMILESNC(N)=Nc1nccc2c(OCc3ccccc3)cccc12
InChIInChI=1S/C17H16N4O/c18-17(19)21-16-14-7-4-8-15(13(14)9-10-20-16)22-11-12-5-2-1-3-6-12/h1-10H,11H2,(H4,18,19,20,21)
InChIKeyKMGPZVZUHUMNQX-UHFFFAOYSA-N
XLogP2.72
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.72
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 2-(5-phenylmethoxyisoquinolin-1-yl)guanidine?
The IUPAC name of 2-(5-phenylmethoxyisoquinolin-1-yl)guanidine (CID 21192457) is 2-(5-phenylmethoxyisoquinolin-1-yl)guanidine.
What is the SMILES notation for 2-(5-phenylmethoxyisoquinolin-1-yl)guanidine?
The canonical SMILES for 2-(5-phenylmethoxyisoquinolin-1-yl)guanidine is NC(N)=Nc1nccc2c(OCc3ccccc3)cccc12.
What is the InChIKey of 2-(5-phenylmethoxyisoquinolin-1-yl)guanidine?
The InChIKey is KMGPZVZUHUMNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c18-17(19)21-16-14-7-4-8-15(13(14)9-10-20-16)22-11-12-5-2-1-3-6-12/h1-10H,11H2,(H4,18,19,20,21).
What are the key properties of 2-(5-phenylmethoxyisoquinolin-1-yl)guanidine?
2-(5-phenylmethoxyisoquinolin-1-yl)guanidine has a molecular weight of 292.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenylmethoxyisoquinolin-1-yl)guanidine is sourced from PubChem (CID 21192457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).