1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine

C16H22N4 — CID 110957102

IUPAC1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NCc1ccc(C#N)cc1)NC1CCCCC1
InChIInChI=1S/C16H22N4/c1-18-16(20-15-5-3-2-4-6-15)19-12-14-9-7-13(11-17)8-10-14/h7-10,15H,2-6,12H2,1H3,(H2,18,19,20)
InChIKeyZJBCADYIQPYFJI-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.56
Rot. Bonds3

About 1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine

1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine (PubChem CID 110957102) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine
PubChem CID110957102
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NCc1ccc(C#N)cc1)NC1CCCCC1
InChIInChI=1S/C16H22N4/c1-18-16(20-15-5-3-2-4-6-15)19-12-14-9-7-13(11-17)8-10-14/h7-10,15H,2-6,12H2,1H3,(H2,18,19,20)
InChIKeyZJBCADYIQPYFJI-UHFFFAOYSA-N
XLogP2.56
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.56
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-cyclopentyl-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110991210
1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991418
1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
CID 111946674
1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111790975
1-cyclopentyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine;hydroiodide
CID 110990666
1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 110959339
1-cyclopentyl-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 110989877
1-cyclopentyl-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111790933
N-[(4-cyanophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443327
1-cyclopentyl-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992223
1-cyclopentyl-3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110989912
1-[(4-cyanophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262225

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine (CID 110957102) is 1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine is C/N=C(\NCc1ccc(C#N)cc1)NC1CCCCC1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine?
The InChIKey is ZJBCADYIQPYFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-18-16(20-15-5-3-2-4-6-15)19-12-14-9-7-13(11-17)8-10-14/h7-10,15H,2-6,12H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine?
1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine has a molecular weight of 270.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine is sourced from PubChem (CID 110957102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).