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

C20H27N3O — CID 111289831

IUPAC3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CO)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C20H27N3O/c1-4-21-20(22-13-18-7-5-6-8-19(18)15-24)23(3)14-17-11-9-16(2)10-12-17/h5-12,24H,4,13-15H2,1-3H3,(H,21,22)
InChIKeyWPGDAXSBCAOGBZ-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.08
Rot. Bonds6

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

3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine (PubChem CID 111289831) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
PubChem CID111289831
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CO)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C20H27N3O/c1-4-21-20(22-13-18-7-5-6-8-19(18)15-24)23(3)14-17-11-9-16(2)10-12-17/h5-12,24H,4,13-15H2,1-3H3,(H,21,22)
InChIKeyWPGDAXSBCAOGBZ-UHFFFAOYSA-N
XLogP3.08
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.08
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

2,3-diethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288888
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111289025
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111289599
3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine
CID 111289341
N-[2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111288968
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide
CID 111289888
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
4-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111289196
1-benzyl-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110950565
3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111288961
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(2-methylsulfonylethyl)guanidine
CID 111289077
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111289052

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine (CID 111289831) is 3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1CO)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine?
The InChIKey is WPGDAXSBCAOGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-4-21-20(22-13-18-7-5-6-8-19(18)15-24)23(3)14-17-11-9-16(2)10-12-17/h5-12,24H,4,13-15H2,1-3H3,(H,21,22).
What are the key properties of 3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine?
3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine has a molecular weight of 325.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111289831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).