2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C16H25IN4 — CID 111000530

IUPAC2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NC(C)C(C)C.I
InChIInChI=1S/C16H24N4.HI/c1-5-18-16(20-13(4)12(2)3)19-11-15-8-6-14(10-17)7-9-15;/h6-9,12-13H,5,11H2,1-4H3,(H2,18,19,20);1H
InChIKeyASFPTKQCQMUWSC-UHFFFAOYSA-N
MW400.31 g/mol
LogP3.28
Rot. Bonds5

About 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111000530) has the molecular formula C16H25IN4 and a molecular weight of 400.31 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111000530
Molecular FormulaC16H25IN4
Molecular Weight400.31 g/mol
Exact Mass400.11
IUPAC Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NC(C)C(C)C.I
InChIInChI=1S/C16H24N4.HI/c1-5-18-16(20-13(4)12(2)3)19-11-15-8-6-14(10-17)7-9-15;/h6-9,12-13H,5,11H2,1-4H3,(H2,18,19,20);1H
InChIKeyASFPTKQCQMUWSC-UHFFFAOYSA-N
XLogP3.28
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.28
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyanophenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111125966
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001670
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206
2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848883
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135462
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222299
1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111000522
2-[(4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896871
2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945937
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124392
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417657

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111000530) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)NC(C)C(C)C.I.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is ASFPTKQCQMUWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4.HI/c1-5-18-16(20-13(4)12(2)3)19-11-15-8-6-14(10-17)7-9-15;/h6-9,12-13H,5,11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 400.31 g/mol, XLogP of 3.28, 5 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-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111000530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).