1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

C17H25IN4O2S — CID 111987816

IUPAC1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NCCc1ncc(C)s1.I
InChIInChI=1S/C17H24N4O2S.HI/c1-4-18-17(19-8-7-16-20-10-12(2)24-16)21-11-13-5-6-15(23-3)14(22)9-13;/h5-6,9-10,22H,4,7-8,11H2,1-3H3,(H2,18,19,21);1H
InChIKeyPTXDXPREIGKACP-UHFFFAOYSA-N
MW476.38 g/mol
LogP3.08
Rot. Bonds7

About 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111987816) has the molecular formula C17H25IN4O2S and a molecular weight of 476.38 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111987816
Molecular FormulaC17H25IN4O2S
Molecular Weight476.38 g/mol
Exact Mass476.07
IUPAC Name1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NCCc1ncc(C)s1.I
InChIInChI=1S/C17H24N4O2S.HI/c1-4-18-17(19-8-7-16-20-10-12(2)24-16)21-11-13-5-6-15(23-3)14(22)9-13;/h5-6,9-10,22H,4,7-8,11H2,1-3H3,(H2,18,19,21);1H
InChIKeyPTXDXPREIGKACP-UHFFFAOYSA-N
XLogP3.08
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524651
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111987801
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111794513
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525504
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111531877
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111388546
methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111533284
N-[5-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111523967
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111986712
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532155
1-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 109404040
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111793442

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 111987816) is 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)NCCc1ncc(C)s1.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is PTXDXPREIGKACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.HI/c1-4-18-17(19-8-7-16-20-10-12(2)24-16)21-11-13-5-6-15(23-3)14(22)9-13;/h5-6,9-10,22H,4,7-8,11H2,1-3H3,(H2,18,19,21);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 476.38 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111987816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).