1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H32IN5O — CID 111946116

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCCCOCC.I
InChIInChI=1S/C20H31N5O.HI/c1-3-22-20(23-10-5-6-13-26-4-2)24-15-18-8-7-9-19(14-18)16-25-12-11-21-17-25;/h7-9,11-12,14,17H,3-6,10,13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyGIOGNTGJCLHZJS-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.42
Rot. Bonds11

About 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111946116) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111946116
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCCCOCC.I
InChIInChI=1S/C20H31N5O.HI/c1-3-22-20(23-10-5-6-13-26-4-2)24-15-18-8-7-9-19(14-18)16-25-12-11-21-17-25;/h7-9,11-12,14,17H,3-6,10,13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyGIOGNTGJCLHZJS-UHFFFAOYSA-N
XLogP3.42
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111222291
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401699
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626131
1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051520
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135408
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345168
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111896453
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276637
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971575
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111229053
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111946116) is 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCCCOCC.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GIOGNTGJCLHZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-3-22-20(23-10-5-6-13-26-4-2)24-15-18-8-7-9-19(14-18)16-25-12-11-21-17-25;/h7-9,11-12,14,17H,3-6,10,13,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111946116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).