1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C16H28IN3O2S — CID 111987476

IUPAC1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCCCCSC.I
InChIInChI=1S/C16H27N3O2S.HI/c1-4-17-16(18-10-5-6-11-22-3)19-12-13-8-7-9-14(21-2)15(13)20;/h7-9,20H,4-6,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyDTAYJKICGAHRQH-UHFFFAOYSA-N
MW453.39 g/mol
LogP3.22
Rot. Bonds9

About 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111987476) has the molecular formula C16H28IN3O2S and a molecular weight of 453.39 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111987476
Molecular FormulaC16H28IN3O2S
Molecular Weight453.39 g/mol
Exact Mass453.09
IUPAC Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCCCCSC.I
InChIInChI=1S/C16H27N3O2S.HI/c1-4-17-16(18-10-5-6-11-22-3)19-12-13-8-7-9-14(21-2)15(13)20;/h7-9,20H,4-6,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyDTAYJKICGAHRQH-UHFFFAOYSA-N
XLogP3.22
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide
CID 111986218
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373816
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111989671
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111627858
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111218141
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
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627503
1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 110966714
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626038
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125160

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111987476) is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)NCCCCSC.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is DTAYJKICGAHRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S.HI/c1-4-17-16(18-10-5-6-11-22-3)19-12-13-8-7-9-14(21-2)15(13)20;/h7-9,20H,4-6,10-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 453.39 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111987476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).