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

C18H30IN3O2S — CID 111997294

IUPAC1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCCC(SC)C1.I
InChIInChI=1S/C18H29N3O2S.HI/c1-4-19-18(21-14-6-5-7-15(11-14)24-3)20-12-13-8-9-17(23-2)16(22)10-13;/h8-10,14-15,22H,4-7,11-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyMTASFYJBENXNHK-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.75
Rot. Bonds6

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

1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide (PubChem CID 111997294) has the molecular formula C18H30IN3O2S and a molecular weight of 479.43 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
PubChem CID111997294
Molecular FormulaC18H30IN3O2S
Molecular Weight479.43 g/mol
Exact Mass479.11
IUPAC Name1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCCC(SC)C1.I
InChIInChI=1S/C18H29N3O2S.HI/c1-4-19-18(21-14-6-5-7-15(11-14)24-3)20-12-13-8-9-17(23-2)16(22)10-13;/h8-10,14-15,22H,4-7,11-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyMTASFYJBENXNHK-UHFFFAOYSA-N
XLogP3.75
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549
N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 111996479
methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111530379
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530302
1-cyclopentyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110991558
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111529862
1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111991384
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111991686

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide (CID 111997294) is 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide?
The InChIKey is MTASFYJBENXNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.HI/c1-4-19-18(21-14-6-5-7-15(11-14)24-3)20-12-13-8-9-17(23-2)16(22)10-13;/h8-10,14-15,22H,4-7,11-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide?
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111997294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).