1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C19H32IN3O2S — CID 109491262

IUPAC1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N/CC(O)c1cccc(OC(C)C)c1)NCC.I
InChIInChI=1S/C19H31N3O2S.HI/c1-5-11-25-12-10-21-19(20-6-2)22-14-18(23)16-8-7-9-17(13-16)24-15(3)4;/h5,7-9,13,15,18,23H,1,6,10-12,14H2,2-4H3,(H2,20,21,22);1H
InChIKeyAMZWVHXQSKNCGD-UHFFFAOYSA-N
MW493.46 g/mol
LogP3.60
Rot. Bonds11

About 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 109491262) has the molecular formula C19H32IN3O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID109491262
Molecular FormulaC19H32IN3O2S
Molecular Weight493.46 g/mol
Exact Mass493.13
IUPAC Name1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N/CC(O)c1cccc(OC(C)C)c1)NCC.I
InChIInChI=1S/C19H31N3O2S.HI/c1-5-11-25-12-10-21-19(20-6-2)22-14-18(23)16-8-7-9-17(13-16)24-15(3)4;/h5,7-9,13,15,18,23H,1,6,10-12,14H2,2-4H3,(H2,20,21,22);1H
InChIKeyAMZWVHXQSKNCGD-UHFFFAOYSA-N
XLogP3.60
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 109491751
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491190
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 109491633
1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491995
N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 109492004
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109491507
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109491160
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491384
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491423
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 109491191
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491346
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 109492032

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 109491262) is 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCCN/C(=N/CC(O)c1cccc(OC(C)C)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is AMZWVHXQSKNCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S.HI/c1-5-11-25-12-10-21-19(20-6-2)22-14-18(23)16-8-7-9-17(13-16)24-15(3)4;/h5,7-9,13,15,18,23H,1,6,10-12,14H2,2-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 493.46 g/mol, XLogP of 3.60, 11 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-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109491262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).