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

C21H30IN3O3 — CID 111766034

IUPAC1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NCCc1ccccc1OC.I
InChIInChI=1S/C21H29N3O3.HI/c1-4-22-21(23-13-12-16-8-5-6-11-20(16)27-3)24-15-19(25)17-9-7-10-18(14-17)26-2;/h5-11,14,19,25H,4,12-13,15H2,1-3H3,(H2,22,23,24);1H
InChIKeyARAVCAGOYZDDHM-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.15
Rot. Bonds9

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

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111766034) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111766034
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NCCc1ccccc1OC.I
InChIInChI=1S/C21H29N3O3.HI/c1-4-22-21(23-13-12-16-8-5-6-11-20(16)27-3)24-15-19(25)17-9-7-10-18(14-17)26-2;/h5-11,14,19,25H,4,12-13,15H2,1-3H3,(H2,22,23,24);1H
InChIKeyARAVCAGOYZDDHM-UHFFFAOYSA-N
XLogP3.15
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.15
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

2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111757289
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491423
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111989482
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111762679
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474662
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111389344
3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111980168
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109491507
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111983352
1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111999070
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111767557

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111766034) is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC)c1)NCCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ARAVCAGOYZDDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-4-22-21(23-13-12-16-8-5-6-11-20(16)27-3)24-15-19(25)17-9-7-10-18(14-17)26-2;/h5-11,14,19,25H,4,12-13,15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.15, 9 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-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111766034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).