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

C16H28IN3O — CID 111987536

IUPAC1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCC(CC)CC.I
InChIInChI=1S/C16H27N3O.HI/c1-4-13(5-2)11-18-16(17-6-3)19-12-14-7-9-15(20)10-8-14;/h7-10,13,20H,4-6,11-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyVNGCWUSFXJJQTA-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.50
Rot. Bonds7

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

1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111987536) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111987536
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCC(CC)CC.I
InChIInChI=1S/C16H27N3O.HI/c1-4-13(5-2)11-18-16(17-6-3)19-12-14-7-9-15(20)10-8-14;/h7-10,13,20H,4-6,11-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyVNGCWUSFXJJQTA-UHFFFAOYSA-N
XLogP3.50
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-3-(2-ethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111890928
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124392
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-phenylpropyl)guanidine
CID 111342533
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891297
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128660
1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111160876
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine
CID 111983589
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891714
2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine
CID 110953698
2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111749831
1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111985911
1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127714

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide (CID 111987536) is 1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)cc1)NCC(CC)CC.I.
What is the InChIKey of 1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is VNGCWUSFXJJQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-4-13(5-2)11-18-16(17-6-3)19-12-14-7-9-15(20)10-8-14;/h7-10,13,20H,4-6,11-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111987536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).