1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine

C21H24N4 — CID 111968939

IUPAC1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc2ccccc12)NCc1ccccc1C
InChIInChI=1S/C21H24N4/c1-3-22-21(24-14-17-9-5-4-8-16(17)2)25-15-18-12-13-23-20-11-7-6-10-19(18)20/h4-13H,3,14-15H2,1-2H3,(H2,22,24,25)
InChIKeyRLLSMIOXABZFHR-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.80
Rot. Bonds5

About 1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine

1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine (PubChem CID 111968939) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine
PubChem CID111968939
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc2ccccc12)NCc1ccccc1C
InChIInChI=1S/C21H24N4/c1-3-22-21(24-14-17-9-5-4-8-16(17)2)25-15-18-12-13-23-20-11-7-6-10-19(18)20/h4-13H,3,14-15H2,1-2H3,(H2,22,24,25)
InChIKeyRLLSMIOXABZFHR-UHFFFAOYSA-N
XLogP3.80
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-ethyl-3-pentyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968322
1-ethyl-3-(2-pyridin-2-ylethyl)-2-(quinolin-4-ylmethyl)guanidine
CID 111968487
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359261
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109410966
1-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360850
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine
CID 109420516
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111997420
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109420515
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine
CID 111997539
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359857
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111788339

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine (CID 111968939) is 1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine is CCN/C(=N\Cc1ccnc2ccccc12)NCc1ccccc1C.
What is the InChIKey of 1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine?
The InChIKey is RLLSMIOXABZFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c1-3-22-21(24-14-17-9-5-4-8-16(17)2)25-15-18-12-13-23-20-11-7-6-10-19(18)20/h4-13H,3,14-15H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine?
1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine has a molecular weight of 332.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine is sourced from PubChem (CID 111968939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).