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

C17H28IN3OS — CID 111985512

IUPAC1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)NC1CCC(SCC)C1.I
InChIInChI=1S/C17H27N3OS.HI/c1-3-18-17(19-12-13-5-8-15(21)9-6-13)20-14-7-10-16(11-14)22-4-2;/h5-6,8-9,14,16,21H,3-4,7,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyPZLQZUXYQHPEAR-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.74
Rot. Bonds6

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

1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111985512) has the molecular formula C17H28IN3OS and a molecular weight of 449.40 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111985512
Molecular FormulaC17H28IN3OS
Molecular Weight449.40 g/mol
Exact Mass449.10
IUPAC Name1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)NC1CCC(SCC)C1.I
InChIInChI=1S/C17H27N3OS.HI/c1-3-18-17(19-12-13-5-8-15(21)9-6-13)20-14-7-10-16(11-14)22-4-2;/h5-6,8-9,14,16,21H,3-4,7,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyPZLQZUXYQHPEAR-UHFFFAOYSA-N
XLogP3.74
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
2-[[ethylamino-[(3-ethylsulfanylcyclopentyl)amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111997273
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111998808
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111998462
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984266
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine
CID 111998463
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984654
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide (CID 111985512) is 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)cc1)NC1CCC(SCC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PZLQZUXYQHPEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.HI/c1-3-18-17(19-12-13-5-8-15(21)9-6-13)20-14-7-10-16(11-14)22-4-2;/h5-6,8-9,14,16,21H,3-4,7,10-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 449.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111985512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).