3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

C21H30IN3O3 — CID 111980168

IUPAC3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C21H29N3O3.HI/c1-5-22-21(24(2)15-17-9-6-7-12-20(17)27-4)23-14-19(25)16-10-8-11-18(13-16)26-3;/h6-13,19,25H,5,14-15H2,1-4H3,(H,22,23);1H
InChIKeyPGZUZVNYOKFVEP-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.45
Rot. Bonds8

About 3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111980168) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111980168
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C21H29N3O3.HI/c1-5-22-21(24(2)15-17-9-6-7-12-20(17)27-4)23-14-19(25)16-10-8-11-18(13-16)26-3;/h6-13,19,25H,5,14-15H2,1-4H3,(H,22,23);1H
InChIKeyPGZUZVNYOKFVEP-UHFFFAOYSA-N
XLogP3.45
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
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

2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111980234
3-ethyl-1-[(3-fluorophenyl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111980186
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine
CID 111982039
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766034
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111502270
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111980216
3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111282625
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281930
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286522
3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281328

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 111980168) is 3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC)c1)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is PGZUZVNYOKFVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-5-22-21(24(2)15-17-9-6-7-12-20(17)27-4)23-14-19(25)16-10-8-11-18(13-16)26-3;/h6-13,19,25H,5,14-15H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111980168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).