2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine

C21H37N3O2 — CID 109492952

IUPAC2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCCCCOC
InChIInChI=1S/C21H37N3O2/c1-6-22-20(23-14-8-7-9-15-26-5)24-16-19(25)17-10-12-18(13-11-17)21(2,3)4/h10-13,19,25H,6-9,14-16H2,1-5H3,(H2,22,23,24)
InChIKeyORLBPOIOBKEYAU-UHFFFAOYSA-N
MW363.55 g/mol
LogP3.39
Rot. Bonds10

About 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine

2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine (PubChem CID 109492952) has the molecular formula C21H37N3O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine
PubChem CID109492952
Molecular FormulaC21H37N3O2
Molecular Weight363.55 g/mol
Exact Mass363.29
IUPAC Name2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCCCCOC
InChIInChI=1S/C21H37N3O2/c1-6-22-20(23-14-8-7-9-15-26-5)24-16-19(25)17-10-12-18(13-11-17)21(2,3)4/h10-13,19,25H,6-9,14-16H2,1-5H3,(H2,22,23,24)
InChIKeyORLBPOIOBKEYAU-UHFFFAOYSA-N
XLogP3.39
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 53.39
H-Bond Donors ≤ 53
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

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 109492306
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 109493290
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109493110
1-ethyl-3-(5-methoxypentyl)-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621799
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109493368
3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 109493242
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111986891
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 109493155
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 109493104
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111986896
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine (CID 109492952) is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine is CCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCCCCOC.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine?
The InChIKey is ORLBPOIOBKEYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2/c1-6-22-20(23-14-8-7-9-15-26-5)24-16-19(25)17-10-12-18(13-11-17)21(2,3)4/h10-13,19,25H,6-9,14-16H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine?
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine has a molecular weight of 363.55 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine is sourced from PubChem (CID 109492952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).