2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine

C19H26N4 — CID 111208438

IUPAC2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCC1=CCCCC1
InChIInChI=1S/C19H26N4/c1-2-21-19(22-13-12-16-6-4-3-5-7-16)23-15-18-10-8-17(14-20)9-11-18/h6,8-11H,2-5,7,12-13,15H2,1H3,(H2,21,22,23)
InChIKeyKFTYOVLKWIFXHN-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.50
Rot. Bonds6

About 2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine

2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine (PubChem CID 111208438) has the molecular formula C19H26N4 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
PubChem CID111208438
Molecular FormulaC19H26N4
Molecular Weight310.44 g/mol
Exact Mass310.22
IUPAC Name2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCC1=CCCCC1
InChIInChI=1S/C19H26N4/c1-2-21-19(22-13-12-16-6-4-3-5-7-16)23-15-18-10-8-17(14-20)9-11-18/h6,8-11H,2-5,7,12-13,15H2,1H3,(H2,21,22,23)
InChIKeyKFTYOVLKWIFXHN-UHFFFAOYSA-N
XLogP3.50
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111208893
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111208928
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135462
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111209238
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111209126
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111209034
1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111883195
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111363065
2-[(4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896871
2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111576198
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111208838
2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848883

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine (CID 111208438) is 2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(C#N)cc1)NCCC1=CCCCC1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine?
The InChIKey is KFTYOVLKWIFXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c1-2-21-19(22-13-12-16-6-4-3-5-7-16)23-15-18-10-8-17(14-20)9-11-18/h6,8-11H,2-5,7,12-13,15H2,1H3,(H2,21,22,23).
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine?
2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine has a molecular weight of 310.44 g/mol, XLogP of 3.50, 6 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-(cyclohexen-1-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111208438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).