1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C19H32IN3O3 — CID 111758599

IUPAC1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCOC.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-20-19(21-9-12-23-2)22-14-16-5-4-6-17(13-16)15-25-18-7-10-24-11-8-18;/h4-6,13,18H,3,7-12,14-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyVYNOSZYZPIKLCX-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.70
Rot. Bonds9

About 1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111758599) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111758599
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Name1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCOC.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-20-19(21-9-12-23-2)22-14-16-5-4-6-17(13-16)15-25-18-7-10-24-11-8-18;/h4-6,13,18H,3,7-12,14-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyVYNOSZYZPIKLCX-UHFFFAOYSA-N
XLogP2.70
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.70
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'}

Analyze 1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]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-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768835
1-butyl-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761415
1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763994
1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761491
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763898
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111767363
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111764193
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111769267
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766527
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111759033
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111768002
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109410246

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111758599) is 1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCOC.I.
What is the InChIKey of 1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VYNOSZYZPIKLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-3-20-19(21-9-12-23-2)22-14-16-5-4-6-17(13-16)15-25-18-7-10-24-11-8-18;/h4-6,13,18H,3,7-12,14-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111758599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).