2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine

C14H18N4 — CID 110979920

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1cccc(C#N)c1)NCC
InChIInChI=1S/C14H18N4/c1-3-8-17-14(16-4-2)18-11-13-7-5-6-12(9-13)10-15/h3,5-7,9H,1,4,8,11H2,2H3,(H2,16,17,18)
InChIKeyLEAAYGFAMAPFRU-UHFFFAOYSA-N
MW242.33 g/mol
LogP1.80
Rot. Bonds5

About 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine

2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine (PubChem CID 110979920) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
PubChem CID110979920
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1cccc(C#N)c1)NCC
InChIInChI=1S/C14H18N4/c1-3-8-17-14(16-4-2)18-11-13-7-5-6-12(9-13)10-15/h3,5-7,9H,1,4,8,11H2,2H3,(H2,16,17,18)
InChIKeyLEAAYGFAMAPFRU-UHFFFAOYSA-N
XLogP1.80
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 51.80
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980003
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259362
1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110980478
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362773
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676892
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624990
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193565
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406590

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine (CID 110979920) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine is C=CCN/C(=N/Cc1cccc(C#N)c1)NCC.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine?
The InChIKey is LEAAYGFAMAPFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-3-8-17-14(16-4-2)18-11-13-7-5-6-12(9-13)10-15/h3,5-7,9H,1,4,8,11H2,2H3,(H2,16,17,18).
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine has a molecular weight of 242.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110979920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).