1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C21H31IN4O2 — CID 109404418

IUPAC1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCc1ccncc1C.I
InChIInChI=1S/C21H30N4O2.HI/c1-5-23-21(24-13-11-18-10-12-22-14-16(18)2)25-15-17(3)27-20-9-7-6-8-19(20)26-4;/h6-10,12,14,17H,5,11,13,15H2,1-4H3,(H2,23,24,25);1H
InChIKeyFIOFISQADPRGND-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.58
Rot. Bonds9

About 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109404418) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109404418
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCc1ccncc1C.I
InChIInChI=1S/C21H30N4O2.HI/c1-5-23-21(24-13-11-18-10-12-22-14-16(18)2)25-15-17(3)27-20-9-7-6-8-19(20)26-4;/h6-10,12,14,17H,5,11,13,15H2,1-4H3,(H2,23,24,25);1H
InChIKeyFIOFISQADPRGND-UHFFFAOYSA-N
XLogP3.58
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.58
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

1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404435
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111682280
1-ethyl-2-(2-methylpropyl)-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401423
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 109402589
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111683331
1-[2-(diethylamino)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682543
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682541
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402565
N-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111682992
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404461
1-[3-(diethylamino)propyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683154

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109404418) is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1OC)NCCc1ccncc1C.I.
What is the InChIKey of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is FIOFISQADPRGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-5-23-21(24-13-11-18-10-12-22-14-16(18)2)25-15-17(3)27-20-9-7-6-8-19(20)26-4;/h6-10,12,14,17H,5,11,13,15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109404418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).