1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine

C19H33N3O — CID 111546039

IUPAC1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)N(C)Cc1ccccc1
InChIInChI=1S/C19H33N3O/c1-5-19(6-2,13-14-23)16-21-18(20-7-3)22(4)15-17-11-9-8-10-12-17/h8-12,23H,5-7,13-16H2,1-4H3,(H,20,21)
InChIKeyFHBUEESLKLCPBA-UHFFFAOYSA-N
MW319.49 g/mol
LogP3.27
Rot. Bonds9

About 1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine

1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine (PubChem CID 111546039) has the molecular formula C19H33N3O and a molecular weight of 319.49 g/mol. Its IUPAC name is 1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine
PubChem CID111546039
Molecular FormulaC19H33N3O
Molecular Weight319.49 g/mol
Exact Mass319.26
IUPAC Name1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)N(C)Cc1ccccc1
InChIInChI=1S/C19H33N3O/c1-5-19(6-2,13-14-23)16-21-18(20-7-3)22(4)15-17-11-9-8-10-12-17/h8-12,23H,5-7,13-16H2,1-4H3,(H,20,21)
InChIKeyFHBUEESLKLCPBA-UHFFFAOYSA-N
XLogP3.27
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.27
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'}

Analyze 1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 110951249
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111789846
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine
CID 111546135
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111492587
1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
CID 110950878
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
CID 111716504
1-benzyl-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
CID 110951910
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine
CID 110950906
1-benzyl-3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110951090

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine?
The IUPAC name of 1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine (CID 111546039) is 1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine.
What is the SMILES notation for 1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine?
The canonical SMILES for 1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine is CCN/C(=N\CC(CC)(CC)CCO)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine?
The InChIKey is FHBUEESLKLCPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O/c1-5-19(6-2,13-14-23)16-21-18(20-7-3)22(4)15-17-11-9-8-10-12-17/h8-12,23H,5-7,13-16H2,1-4H3,(H,20,21).
What are the key properties of 1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine?
1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine has a molecular weight of 319.49 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111546039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).