1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

C21H29FIN3O3 — CID 111987758

IUPAC1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1F)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C21H28FN3O3.HI/c1-4-23-21(25-14-20(26)18-10-5-6-11-19(18)22)24-13-15(2)28-17-9-7-8-16(12-17)27-3;/h5-12,15,20,26H,4,13-14H2,1-3H3,(H2,23,24,25);1H
InChIKeySIOZPHUDXQQJNR-UHFFFAOYSA-N
MW517.38 g/mol
LogP3.51
Rot. Bonds9

About 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111987758) has the molecular formula C21H29FIN3O3 and a molecular weight of 517.38 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
PubChem CID111987758
Molecular FormulaC21H29FIN3O3
Molecular Weight517.38 g/mol
Exact Mass517.12
IUPAC Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1F)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C21H28FN3O3.HI/c1-4-23-21(25-14-20(26)18-10-5-6-11-19(18)22)24-13-15(2)28-17-9-7-8-16(12-17)27-3;/h5-12,15,20,26H,4,13-14H2,1-3H3,(H2,23,24,25);1H
InChIKeySIOZPHUDXQQJNR-UHFFFAOYSA-N
XLogP3.51
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 53.51
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-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111987920
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111502014
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111988238
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111988074
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679898
N-ethyl-2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111681213
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111502225
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111679093
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111764612
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409833
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111679264
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111988492

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111987758) is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccccc1F)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is SIOZPHUDXQQJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3.HI/c1-4-23-21(25-14-20(26)18-10-5-6-11-19(18)22)24-13-15(2)28-17-9-7-8-16(12-17)27-3;/h5-12,15,20,26H,4,13-14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 517.38 g/mol, XLogP of 3.51, 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-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111987758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).