1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide

C16H28IN3O — CID 111160876

IUPAC1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1ccc(O)cc1)NCC.I
InChIInChI=1S/C16H27N3O.HI/c1-3-5-6-7-12-18-16(17-4-2)19-13-14-8-10-15(20)11-9-14;/h8-11,20H,3-7,12-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyMUVBPDKLJVTYBN-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.65
Rot. Bonds8

About 1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111160876) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111160876
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1ccc(O)cc1)NCC.I
InChIInChI=1S/C16H27N3O.HI/c1-3-5-6-7-12-18-16(17-4-2)19-13-14-8-10-15(20)11-9-14;/h8-11,20H,3-7,12-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyMUVBPDKLJVTYBN-UHFFFAOYSA-N
XLogP3.65
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.65
H-Bond Donors ≤ 53
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-ethyl-2-[(4-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128660
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128268
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128620
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111161119
methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111161316
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111160762
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111794182
1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
CID 111131622
1-ethyl-3-hexyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111161924
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide (CID 111160876) is 1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide is CCCCCCN/C(=N/Cc1ccc(O)cc1)NCC.I.
What is the InChIKey of 1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is MUVBPDKLJVTYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-3-5-6-7-12-18-16(17-4-2)19-13-14-8-10-15(20)11-9-14;/h8-11,20H,3-7,12-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111160876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).