2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide

C17H19IN4 — CID 111052316

IUPAC2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2ccc(C#N)cc2)cc1.I
InChIInChI=1S/C17H18N4.HI/c1-2-13-7-9-16(10-8-13)21-17(19)20-12-15-5-3-14(11-18)4-6-15;/h3-10H,2,12H2,1H3,(H3,19,20,21);1H
InChIKeyDKSVMALGSVJKPS-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.67
Rot. Bonds4

About 2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide

2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide (PubChem CID 111052316) has the molecular formula C17H19IN4 and a molecular weight of 406.27 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
PubChem CID111052316
Molecular FormulaC17H19IN4
Molecular Weight406.27 g/mol
Exact Mass406.07
IUPAC Name2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2ccc(C#N)cc2)cc1.I
InChIInChI=1S/C17H18N4.HI/c1-2-13-7-9-16(10-8-13)21-17(19)20-12-15-5-3-14(11-18)4-6-15;/h3-10H,2,12H2,1H3,(H3,19,20,21);1H
InChIKeyDKSVMALGSVJKPS-UHFFFAOYSA-N
XLogP3.67
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.67
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-(2,6-diethylphenyl)guanidine
CID 111052309
2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111052279
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111816765
2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110915996
1-(4-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045959
1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide
CID 111023973
2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide
CID 110911948
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326
1-(4-ethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111039002
1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085688
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-(2-ethyl-2-hydroxybutyl)-1-(4-ethylphenyl)guanidine
CID 111089067

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide (CID 111052316) is 2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide is CCc1ccc(N/C(N)=N/Cc2ccc(C#N)cc2)cc1.I.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The InChIKey is DKSVMALGSVJKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4.HI/c1-2-13-7-9-16(10-8-13)21-17(19)20-12-15-5-3-14(11-18)4-6-15;/h3-10H,2,12H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide has a molecular weight of 406.27 g/mol, XLogP of 3.67, 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-(4-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111052316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).