1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide

C18H32IN3O2 — CID 111986218

IUPAC1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCCCCC(C)C.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-19-18(20-12-7-6-9-14(2)3)21-13-15-10-8-11-16(23-4)17(15)22;/h8,10-11,14,22H,5-7,9,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyHMNDSVXCKVGHLH-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.90
Rot. Bonds9

About 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide

1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide (PubChem CID 111986218) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide
PubChem CID111986218
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCCCCC(C)C.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-19-18(20-12-7-6-9-14(2)3)21-13-15-10-8-11-16(23-4)17(15)22;/h8,10-11,14,22H,5-7,9,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyHMNDSVXCKVGHLH-UHFFFAOYSA-N
XLogP3.90
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942610
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987476
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111989671
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125160
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine
CID 111988241
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111393334
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111398389
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343504
1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 110966714
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373816

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide (CID 111986218) is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)NCCCCC(C)C.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide?
The InChIKey is HMNDSVXCKVGHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-5-19-18(20-12-7-6-9-14(2)3)21-13-15-10-8-11-16(23-4)17(15)22;/h8,10-11,14,22H,5-7,9,12-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide is sourced from PubChem (CID 111986218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).