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

C21H28IN3O3 — CID 111983186

IUPAC1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/Cc1ccc(OC)c(O)c1)NCC.I
InChIInChI=1S/C21H27N3O3.HI/c1-4-12-27-19-9-7-6-8-17(19)15-24-21(22-5-2)23-14-16-10-11-20(26-3)18(25)13-16;/h4,6-11,13,25H,1,5,12,14-15H2,2-3H3,(H2,22,23,24);1H
InChIKeyAYEQAURLEFQNOR-UHFFFAOYSA-N
MW497.38 g/mol
LogP3.84
Rot. Bonds9

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

1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111983186) has the molecular formula C21H28IN3O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111983186
Molecular FormulaC21H28IN3O3
Molecular Weight497.38 g/mol
Exact Mass497.12
IUPAC Name1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/Cc1ccc(OC)c(O)c1)NCC.I
InChIInChI=1S/C21H27N3O3.HI/c1-4-12-27-19-9-7-6-8-17(19)15-24-21(22-5-2)23-14-16-10-11-20(26-3)18(25)13-16;/h4,6-11,13,25H,1,5,12,14-15H2,2-3H3,(H2,22,23,24);1H
InChIKeyAYEQAURLEFQNOR-UHFFFAOYSA-N
XLogP3.84
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.84
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111556363
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556795
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111174187
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556605
4-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111555832
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine
CID 111215577
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111833274
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111232439
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555593
2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111982709
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216704
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982732

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111983186) is 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N/Cc1ccc(OC)c(O)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AYEQAURLEFQNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.HI/c1-4-12-27-19-9-7-6-8-17(19)15-24-21(22-5-2)23-14-16-10-11-20(26-3)18(25)13-16;/h4,6-11,13,25H,1,5,12,14-15H2,2-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 3.84, 9 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-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111983186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).