1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine

C18H20N4 — CID 110947962

IUPAC1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCc1cccc(C#N)c1)NC(C)c1ccccc1
InChIInChI=1S/C18H20N4/c1-14(17-9-4-3-5-10-17)22-18(20-2)21-13-16-8-6-7-15(11-16)12-19/h3-11,14H,13H2,1-2H3,(H2,20,21,22)
InChIKeyPRQZYTKDGCJDLM-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.98
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine

1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine (PubChem CID 110947962) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
PubChem CID110947962
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCc1cccc(C#N)c1)NC(C)c1ccccc1
InChIInChI=1S/C18H20N4/c1-14(17-9-4-3-5-10-17)22-18(20-2)21-13-16-8-6-7-15(11-16)12-19/h3-11,14H,13H2,1-2H3,(H2,20,21,22)
InChIKeyPRQZYTKDGCJDLM-UHFFFAOYSA-N
XLogP2.98
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.98
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'}

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Related Compounds

1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000524
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203124
1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111297512
2-methyl-1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110949282
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948013
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977185
N-[3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 110949688
1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659647
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 110948318
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243394
N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide
CID 110948288

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine (CID 110947962) is 1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine is C/N=C(/NCc1cccc(C#N)c1)NC(C)c1ccccc1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine?
The InChIKey is PRQZYTKDGCJDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4/c1-14(17-9-4-3-5-10-17)22-18(20-2)21-13-16-8-6-7-15(11-16)12-19/h3-11,14H,13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine?
1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine has a molecular weight of 292.39 g/mol, XLogP of 2.98, 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-(1-phenylethyl)guanidine is sourced from PubChem (CID 110947962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).