2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C16H17IN4O — CID 111052279

IUPAC2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2ccc(C#N)cc2)c1.I
InChIInChI=1S/C16H16N4O.HI/c1-21-15-4-2-3-14(9-15)20-16(18)19-11-13-7-5-12(10-17)6-8-13;/h2-9H,11H2,1H3,(H3,18,19,20);1H
InChIKeyRSGUXRMVDXDYPU-UHFFFAOYSA-N
MW408.24 g/mol
LogP3.11
Rot. Bonds4

About 2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111052279) has the molecular formula C16H17IN4O and a molecular weight of 408.24 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111052279
Molecular FormulaC16H17IN4O
Molecular Weight408.24 g/mol
Exact Mass408.04
IUPAC Name2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2ccc(C#N)cc2)c1.I
InChIInChI=1S/C16H16N4O.HI/c1-21-15-4-2-3-14(9-15)20-16(18)19-11-13-7-5-12(10-17)6-8-13;/h2-9H,11H2,1H3,(H3,18,19,20);1H
InChIKeyRSGUXRMVDXDYPU-UHFFFAOYSA-N
XLogP3.11
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 53.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048346
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111808572
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
1-(3-methoxyphenyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111075946
2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111052316
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
1-(3-methoxyphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063059
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111087103

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111052279) is 2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/Cc2ccc(C#N)cc2)c1.I.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is RSGUXRMVDXDYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O.HI/c1-21-15-4-2-3-14(9-15)20-16(18)19-11-13-7-5-12(10-17)6-8-13;/h2-9H,11H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 408.24 g/mol, XLogP of 3.11, 4 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-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111052279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).