1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

C15H32IN3O — CID 110957459

IUPAC1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NC1CCCCC1.I
InChIInChI=1S/C15H31N3O.HI/c1-3-16-15(17-12-8-9-13-19-4-2)18-14-10-6-5-7-11-14;/h14H,3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyVBZRHPKFPPLKPM-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.31
Rot. Bonds8

About 1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (PubChem CID 110957459) has the molecular formula C15H32IN3O and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
PubChem CID110957459
Molecular FormulaC15H32IN3O
Molecular Weight397.35 g/mol
Exact Mass397.16
IUPAC Name1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NC1CCCCC1.I
InChIInChI=1S/C15H31N3O.HI/c1-3-16-15(17-12-8-9-13-19-4-2)18-14-10-6-5-7-11-14;/h14H,3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyVBZRHPKFPPLKPM-UHFFFAOYSA-N
XLogP3.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclohexyl-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 110957347
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
1-cyclopentyl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 110990933
1-cyclopentyl-2-(3-cyclopropylpropyl)-3-ethylguanidine;hydroiodide
CID 111790884
1-cyclohexyl-2-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604591
ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate
CID 110992531
1-cyclopentyl-3-ethyl-2-[3-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 110989774
1-cyclopentyl-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111771216
4-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 110991754
2-(2-ethoxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318357
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (CID 110957459) is 1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCCOCC)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The InChIKey is VBZRHPKFPPLKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O.HI/c1-3-16-15(17-12-8-9-13-19-4-2)18-14-10-6-5-7-11-14;/h14H,3-13H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide has a molecular weight of 397.35 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110957459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).