2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide

C17H30IN3O2 — CID 111079696

IUPAC2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/CCCOc1c(C)cccc1C.I
InChIInChI=1S/C17H29N3O2.HI/c1-4-21-12-6-10-19-17(18)20-11-7-13-22-16-14(2)8-5-9-15(16)3;/h5,8-9H,4,6-7,10-13H2,1-3H3,(H3,18,19,20);1H
InChIKeyYMRZOTTXEIBWKR-UHFFFAOYSA-N
MW435.35 g/mol
LogP3.02
Rot. Bonds10

About 2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide

2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111079696) has the molecular formula C17H30IN3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID111079696
Molecular FormulaC17H30IN3O2
Molecular Weight435.35 g/mol
Exact Mass435.14
IUPAC Name2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/CCCOc1c(C)cccc1C.I
InChIInChI=1S/C17H29N3O2.HI/c1-4-21-12-6-10-19-17(18)20-11-7-13-22-16-14(2)8-5-9-15(16)3;/h5,8-9H,4,6-7,10-13H2,1-3H3,(H3,18,19,20);1H
InChIKeyYMRZOTTXEIBWKR-UHFFFAOYSA-N
XLogP3.02
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111071289
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222280
2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031992
2-(3-ethoxypropyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026847
1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111079714
2-(3-ethoxypropyl)-1-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111036221
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
1-[2-(2-tert-butylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111807659
1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111032330
2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111035389
1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
CID 111084645
1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111752215

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide (CID 111079696) is 2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCCN/C(N)=N/CCCOc1c(C)cccc1C.I.
What is the InChIKey of 2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is YMRZOTTXEIBWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.HI/c1-4-21-12-6-10-19-17(18)20-11-7-13-22-16-14(2)8-5-9-15(16)3;/h5,8-9H,4,6-7,10-13H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111079696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).