2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine

C18H19N5 — CID 111039336

IUPAC2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine
SMILESN/C(=N\Cc1nccc2ccccc12)NCCc1ccccn1
InChIInChI=1S/C18H19N5/c19-18(22-12-9-15-6-3-4-10-20-15)23-13-17-16-7-2-1-5-14(16)8-11-21-17/h1-8,10-11H,9,12-13H2,(H3,19,22,23)
InChIKeyCAQIESRLAUTNGR-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.28
Rot. Bonds5

About 2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine

2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111039336) has the molecular formula C18H19N5 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine
PubChem CID111039336
Molecular FormulaC18H19N5
Molecular Weight305.38 g/mol
Exact Mass305.16
IUPAC Name2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine
SMILESN/C(=N\Cc1nccc2ccccc12)NCCc1ccccn1
InChIInChI=1S/C18H19N5/c19-18(22-12-9-15-6-3-4-10-20-15)23-13-17-16-7-2-1-5-14(16)8-11-21-17/h1-8,10-11H,9,12-13H2,(H3,19,22,23)
InChIKeyCAQIESRLAUTNGR-UHFFFAOYSA-N
XLogP2.28
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.28
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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Related Compounds

2-[(3-methyl-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111802397
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111039322
2-[(2-methylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111031430
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111806949
1-(2-pyridin-2-ylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800785
2-[(3-hydroxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75532909
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111038291
2-(2-hydroxypropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111025296
N-(2-pyridin-2-ylethyl)isoquinoline-1-carboxamide
CID 171674202
2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111100736
2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111044994

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine (CID 111039336) is 2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine is N/C(=N\Cc1nccc2ccccc12)NCCc1ccccn1.
What is the InChIKey of 2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is CAQIESRLAUTNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5/c19-18(22-12-9-15-6-3-4-10-20-15)23-13-17-16-7-2-1-5-14(16)8-11-21-17/h1-8,10-11H,9,12-13H2,(H3,19,22,23).
What are the key properties of 2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine?
2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 305.38 g/mol, XLogP of 2.28, 5 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-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111039336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).