1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide

C19H26IN3O3 — CID 111066654

IUPAC1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(OCCO)c(OC)c2)c1.I
InChIInChI=1S/C19H25N3O3.HI/c1-3-14-5-4-6-16(11-14)22-19(20)21-13-15-7-8-17(25-10-9-23)18(12-15)24-2;/h4-8,11-12,23H,3,9-10,13H2,1-2H3,(H3,20,21,22);1H
InChIKeyWGFLULAAOMUSJT-UHFFFAOYSA-N
MW471.34 g/mol
LogP3.17
Rot. Bonds8

About 1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide

1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide (PubChem CID 111066654) has the molecular formula C19H26IN3O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
PubChem CID111066654
Molecular FormulaC19H26IN3O3
Molecular Weight471.34 g/mol
Exact Mass471.10
IUPAC Name1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(OCCO)c(OC)c2)c1.I
InChIInChI=1S/C19H25N3O3.HI/c1-3-14-5-4-6-16(11-14)22-19(20)21-13-15-7-8-17(25-10-9-23)18(12-15)24-2;/h4-8,11-12,23H,3,9-10,13H2,1-2H3,(H3,20,21,22);1H
InChIKeyWGFLULAAOMUSJT-UHFFFAOYSA-N
XLogP3.17
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.17
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-(3,4-dimethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111066641
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111066621
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111066664
1-tert-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111066639
1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111032679
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
2-(4-ethyl-2-methoxyphenoxy)ethanol
CID 67567470
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111049662
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721243
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111066682
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide (CID 111066654) is 1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2ccc(OCCO)c(OC)c2)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide?
The InChIKey is WGFLULAAOMUSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.HI/c1-3-14-5-4-6-16(11-14)22-19(20)21-13-15-7-8-17(25-10-9-23)18(12-15)24-2;/h4-8,11-12,23H,3,9-10,13H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide has a molecular weight of 471.34 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111066654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).