2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine

C19H24N4S — CID 111582442

IUPAC2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCC(C)(C)c1cccs1
InChIInChI=1S/C19H24N4S/c1-4-21-18(22-13-16-9-7-15(12-20)8-10-16)23-14-19(2,3)17-6-5-11-24-17/h5-11H,4,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyOHLXPQHUWRJCNN-UHFFFAOYSA-N
MW340.50 g/mol
LogP3.65
Rot. Bonds6

About 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine

2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine (PubChem CID 111582442) has the molecular formula C19H24N4S and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
PubChem CID111582442
Molecular FormulaC19H24N4S
Molecular Weight340.50 g/mol
Exact Mass340.17
IUPAC Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCC(C)(C)c1cccs1
InChIInChI=1S/C19H24N4S/c1-4-21-18(22-13-16-9-7-15(12-20)8-10-16)23-14-19(2,3)17-6-5-11-24-17/h5-11H,4,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyOHLXPQHUWRJCNN-UHFFFAOYSA-N
XLogP3.65
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581880
1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111582172
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111986309
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417657
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581831
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011497
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109420165
2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848883
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418882
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283670
2-[(4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896871

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine (CID 111582442) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(C#N)cc1)NCC(C)(C)c1cccs1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is OHLXPQHUWRJCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S/c1-4-21-18(22-13-16-9-7-15(12-20)8-10-16)23-14-19(2,3)17-6-5-11-24-17/h5-11H,4,13-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 340.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111582442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).