1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine

C20H28N4 — CID 111901051

IUPAC1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN(C)C)cc1)NCc1cccc(C)c1
InChIInChI=1S/C20H28N4/c1-16-6-5-7-19(12-16)14-23-20(21-2)22-13-17-8-10-18(11-9-17)15-24(3)4/h5-12H,13-15H2,1-4H3,(H2,21,22,23)
InChIKeyCALGAUFLXQXJLM-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.92
Rot. Bonds6

About 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine (PubChem CID 111901051) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
PubChem CID111901051
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN(C)C)cc1)NCc1cccc(C)c1
InChIInChI=1S/C20H28N4/c1-16-6-5-7-19(12-16)14-23-20(21-2)22-13-17-8-10-18(11-9-17)15-24(3)4/h5-12H,13-15H2,1-4H3,(H2,21,22,23)
InChIKeyCALGAUFLXQXJLM-UHFFFAOYSA-N
XLogP2.92
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.92
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-benzyl-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 110954316
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182542
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659420
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111900095
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111877635
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111900094
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243381
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111901027
2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111899600
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244599

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine (CID 111901051) is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(CN(C)C)cc1)NCc1cccc(C)c1.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The InChIKey is CALGAUFLXQXJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-16-6-5-7-19(12-16)14-23-20(21-2)22-13-17-8-10-18(11-9-17)15-24(3)4/h5-12H,13-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine has a molecular weight of 324.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111901051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).