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

C18H21IN4 — CID 111243394

IUPAC1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1cccc(C#N)c1.I
InChIInChI=1S/C18H20N4.HI/c1-14-6-8-15(9-7-14)12-21-18(20-2)22-13-17-5-3-4-16(10-17)11-19;/h3-10H,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyIOJWRENMHAXELR-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.35
Rot. Bonds4

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

1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111243394) has the molecular formula C18H21IN4 and a molecular weight of 420.30 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111243394
Molecular FormulaC18H21IN4
Molecular Weight420.30 g/mol
Exact Mass420.08
IUPAC Name1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1cccc(C#N)c1.I
InChIInChI=1S/C18H20N4.HI/c1-14-6-8-15(9-7-14)12-21-18(20-2)22-13-17-5-3-4-16(10-17)11-19;/h3-10H,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyIOJWRENMHAXELR-UHFFFAOYSA-N
XLogP3.35
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.35
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

1-[(3-cyanophenyl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846458
1-[(3-cyanophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420163
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000524
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472226
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939386
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977185
1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896348
1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659647
1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620231
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580078
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244599

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111243394) is 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C)cc1)NCc1cccc(C#N)c1.I.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IOJWRENMHAXELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4.HI/c1-14-6-8-15(9-7-14)12-21-18(20-2)22-13-17-5-3-4-16(10-17)11-19;/h3-10H,12-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 420.30 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111243394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).