1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine

C13H18N4O — CID 110939386

IUPAC1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESC/N=C(\NCCOC)NCc1cccc(C#N)c1
InChIInChI=1S/C13H18N4O/c1-15-13(16-6-7-18-2)17-10-12-5-3-4-11(8-12)9-14/h3-5,8H,6-7,10H2,1-2H3,(H2,15,16,17)
InChIKeyNONBIHVIWYDVFJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.87
Rot. Bonds5

About 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine

1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine (PubChem CID 110939386) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
PubChem CID110939386
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESC/N=C(\NCCOC)NCc1cccc(C#N)c1
InChIInChI=1S/C13H18N4O/c1-15-13(16-6-7-18-2)17-10-12-5-3-4-11(8-12)9-14/h3-5,8H,6-7,10H2,1-2H3,(H2,15,16,17)
InChIKeyNONBIHVIWYDVFJ-UHFFFAOYSA-N
XLogP0.87
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896348
1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652384
1-[2-(2-butoxyethoxy)ethyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111693499
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977185
1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111238670
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472226
1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589428
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243394
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580078
1-[(3-cyanophenyl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846458
3-[2-[[N-[(3-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633924
1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine
CID 111946979

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine (CID 110939386) is 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine is C/N=C(\NCCOC)NCc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The InChIKey is NONBIHVIWYDVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-15-13(16-6-7-18-2)17-10-12-5-3-4-11(8-12)9-14/h3-5,8H,6-7,10H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine?
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine has a molecular weight of 246.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine is sourced from PubChem (CID 110939386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).