1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine

C18H31N3O2 — CID 111943883

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-5-22-13-7-6-12-20-18(19-4)21-14-16-8-10-17(11-9-16)23-15(2)3/h8-11,15H,5-7,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyZQOATHCJIWRMRT-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.96
Rot. Bonds10

About 1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine

1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine (PubChem CID 111943883) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
PubChem CID111943883
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-5-22-13-7-6-12-20-18(19-4)21-14-16-8-10-17(11-9-16)23-15(2)3/h8-11,15H,5-7,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyZQOATHCJIWRMRT-UHFFFAOYSA-N
XLogP2.96
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
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

1-(3-butoxypropyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111238965
1-(4-ethoxybutyl)-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111945322
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945834
1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944718
1-(4-ethoxybutyl)-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111946102
1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110954948
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111346130
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678445
1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111945451
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine (CID 111943883) is 1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine is CCOCCCCN/C(=N\C)NCc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine?
The InChIKey is ZQOATHCJIWRMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-5-22-13-7-6-12-20-18(19-4)21-14-16-8-10-17(11-9-16)23-15(2)3/h8-11,15H,5-7,12-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine?
1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine has a molecular weight of 321.47 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine is sourced from PubChem (CID 111943883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).