2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine

C19H22N4 — CID 111052309

IUPAC2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1ccc(C#N)cc1
InChIInChI=1S/C19H22N4/c1-3-16-6-5-7-17(4-2)18(16)23-19(21)22-13-15-10-8-14(12-20)9-11-15/h5-11H,3-4,13H2,1-2H3,(H3,21,22,23)
InChIKeyQEIJUNGCCWJJLC-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.61
Rot. Bonds5

About 2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine

2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine (PubChem CID 111052309) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine
PubChem CID111052309
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1ccc(C#N)cc1
InChIInChI=1S/C19H22N4/c1-3-16-6-5-7-17(4-2)18(16)23-19(21)22-13-15-10-8-14(12-20)9-11-15/h5-11H,3-4,13H2,1-2H3,(H3,21,22,23)
InChIKeyQEIJUNGCCWJJLC-UHFFFAOYSA-N
XLogP3.61
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.61
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

2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111052316
1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816730
1-(2,6-diethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817018
2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111052279
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053928
4-cyano-N-(2,6-diethylphenyl)benzamide
CID 2592061
1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
CID 86987271
N'-[(4-cyanophenyl)methyl]-2-methylpropanimidamide
CID 63175750
1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111022365
1-(2,6-diethylphenyl)-2-(pyridazin-3-ylmethyl)guanidine
CID 120580488
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607
1-(2,6-diethylphenyl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098664

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine (CID 111052309) is 2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine is CCc1cccc(CC)c1N/C(N)=N/Cc1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine?
The InChIKey is QEIJUNGCCWJJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4/c1-3-16-6-5-7-17(4-2)18(16)23-19(21)22-13-15-10-8-14(12-20)9-11-15/h5-11H,3-4,13H2,1-2H3,(H3,21,22,23).
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine?
2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine has a molecular weight of 306.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine is sourced from PubChem (CID 111052309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).