1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C18H25IN4O2 — CID 111790371

IUPAC1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOc1cccc(OC)c1)NCc1ccccn1.I
InChIInChI=1S/C18H24N4O2.HI/c1-19-18(22-14-15-7-3-4-10-20-15)21-11-6-12-24-17-9-5-8-16(13-17)23-2;/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H2,19,21,22);1H
InChIKeyPCBNAJOERORWIK-UHFFFAOYSA-N
MW456.33 g/mol
LogP2.84
Rot. Bonds8

About 1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111790371) has the molecular formula C18H25IN4O2 and a molecular weight of 456.33 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111790371
Molecular FormulaC18H25IN4O2
Molecular Weight456.33 g/mol
Exact Mass456.10
IUPAC Name1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOc1cccc(OC)c1)NCc1ccccn1.I
InChIInChI=1S/C18H24N4O2.HI/c1-19-18(22-14-15-7-3-4-10-20-15)21-11-6-12-24-17-9-5-8-16(13-17)23-2;/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H2,19,21,22);1H
InChIKeyPCBNAJOERORWIK-UHFFFAOYSA-N
XLogP2.84
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969100
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794062
1-ethyl-3-[3-(3-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790373
1-(3-methoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973114
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193839
2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)guanidine
CID 75423261
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968880
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790341
2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968847
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790762
1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111792786
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969434

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111790371) is 1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCOc1cccc(OC)c1)NCc1ccccn1.I.
What is the InChIKey of 1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PCBNAJOERORWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.HI/c1-19-18(22-14-15-7-3-4-10-20-15)21-11-6-12-24-17-9-5-8-16(13-17)23-2;/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 456.33 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111790371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).