1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

C20H29IN4O3 — CID 111682689

IUPAC1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ncccc1CN/C(=N/C)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C20H28N4O3.HI/c1-5-26-19-16(9-8-12-22-19)14-24-20(21-3)23-13-15(2)27-18-11-7-6-10-17(18)25-4;/h6-12,15H,5,13-14H2,1-4H3,(H2,21,23,24);1H
InChIKeyQICMIIYHXCUVPZ-UHFFFAOYSA-N
MW500.38 g/mol
LogP3.24
Rot. Bonds9

About 1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111682689) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is 1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111682689
Molecular FormulaC20H29IN4O3
Molecular Weight500.38 g/mol
Exact Mass500.13
IUPAC Name1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ncccc1CN/C(=N/C)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C20H28N4O3.HI/c1-5-26-19-16(9-8-12-22-19)14-24-20(21-3)23-13-15(2)27-18-11-7-6-10-17(18)25-4;/h6-12,15H,5,13-14H2,1-4H3,(H2,21,23,24);1H
InChIKeyQICMIIYHXCUVPZ-UHFFFAOYSA-N
XLogP3.24
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682655
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682656
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216677
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111679374
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340287
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-[2-(2-methoxyphenoxy)propyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111682605
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111682143
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111503100
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000366
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847917
1-[(2-ethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111881791

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111682689) is 1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is CCOc1ncccc1CN/C(=N/C)NCC(C)Oc1ccccc1OC.I.
What is the InChIKey of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is QICMIIYHXCUVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-5-26-19-16(9-8-12-22-19)14-24-20(21-3)23-13-15(2)27-18-11-7-6-10-17(18)25-4;/h6-12,15H,5,13-14H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111682689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).