2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine

C14H16N4 — CID 111848883

IUPAC2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1ccc(C#N)cc1)NCC
InChIInChI=1S/C14H16N4/c1-3-9-17-14(16-4-2)18-11-13-7-5-12(10-15)6-8-13/h1,5-8H,4,9,11H2,2H3,(H2,16,17,18)
InChIKeyMIXJJCXRNLTJKI-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.25
Rot. Bonds4

About 2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine

2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine (PubChem CID 111848883) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
PubChem CID111848883
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1ccc(C#N)cc1)NCC
InChIInChI=1S/C14H16N4/c1-3-9-17-14(16-4-2)18-11-13-7-5-12(10-15)6-8-13/h1,5-8H,4,9,11H2,2H3,(H2,16,17,18)
InChIKeyMIXJJCXRNLTJKI-UHFFFAOYSA-N
XLogP1.25
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.25
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': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850053
2-[(4-cyanophenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111125966
2-[(4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896871
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850138
1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111175003
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850396
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000530
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135462
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848923
1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111883195
2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222299

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine (CID 111848883) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine is C#CCN/C(=N/Cc1ccc(C#N)cc1)NCC.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine?
The InChIKey is MIXJJCXRNLTJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-3-9-17-14(16-4-2)18-11-13-7-5-12(10-15)6-8-13/h1,5-8H,4,9,11H2,2H3,(H2,16,17,18).
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine?
2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine has a molecular weight of 240.31 g/mol, XLogP of 1.25, 4 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-ethyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 111848883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).