2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide

C19H32IN3O2 — CID 110027162

IUPAC2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NC(CC1CCOCC1)c1ccccc1.I
InChIInChI=1S/C19H31N3O2.HI/c1-2-23-12-6-11-21-19(20)22-18(17-7-4-3-5-8-17)15-16-9-13-24-14-10-16;/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H3,20,21,22);1H
InChIKeyKPEZAHHNGJQOMZ-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.49
Rot. Bonds9

About 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide

2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide (PubChem CID 110027162) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
PubChem CID110027162
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NC(CC1CCOCC1)c1ccccc1.I
InChIInChI=1S/C19H31N3O2.HI/c1-2-23-12-6-11-21-19(20)22-18(17-7-4-3-5-8-17)15-16-9-13-24-14-10-16;/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H3,20,21,22);1H
InChIKeyKPEZAHHNGJQOMZ-UHFFFAOYSA-N
XLogP3.49
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.49
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-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]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

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide (CID 110027162) is 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide is CCOCCC/N=C(\N)NC(CC1CCOCC1)c1ccccc1.I.
What is the InChIKey of 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
The InChIKey is KPEZAHHNGJQOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-2-23-12-6-11-21-19(20)22-18(17-7-4-3-5-8-17)15-16-9-13-24-14-10-16;/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide is sourced from PubChem (CID 110027162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).