1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

C18H32IN3O3 — CID 111679689

IUPAC1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C18H31N3O3.HI/c1-5-23-12-7-6-11-20-18(19-3)21-14-15(2)24-17-10-8-9-16(13-17)22-4;/h8-10,13,15H,5-7,11-12,14H2,1-4H3,(H2,19,20,21);1H
InChIKeyWIWMIMVAUPZGHM-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.06
Rot. Bonds11

About 1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111679689) has the molecular formula C18H32IN3O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111679689
Molecular FormulaC18H32IN3O3
Molecular Weight465.38 g/mol
Exact Mass465.15
IUPAC Name1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C18H31N3O3.HI/c1-5-23-12-7-6-11-20-18(19-3)21-14-15(2)24-17-10-8-9-16(13-17)22-4;/h8-10,13,15H,5-7,11-12,14H2,1-4H3,(H2,19,20,21);1H
InChIKeyWIWMIMVAUPZGHM-UHFFFAOYSA-N
XLogP3.06
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.06
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-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679931
ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111679511
1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678445
1-(4-ethoxybutyl)-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679743
2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111502516
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494985
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679519
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
1-[2-(3-methoxyphenoxy)propyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111678891
1-[2-(3-fluorophenoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111681656
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111679689) is 1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is WIWMIMVAUPZGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3.HI/c1-5-23-12-7-6-11-20-18(19-3)21-14-15(2)24-17-10-8-9-16(13-17)22-4;/h8-10,13,15H,5-7,11-12,14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111679689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).