1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C19H32IN3O2 — CID 111137262

IUPAC1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(C)C)c1)NCC1CCCO1.I
InChIInChI=1S/C19H31N3O2.HI/c1-4-20-19(22-13-18-9-6-10-23-18)21-12-16-7-5-8-17(11-16)24-14-15(2)3;/h5,7-8,11,15,18H,4,6,9-10,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyJUCXNQMDIFLASM-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.57
Rot. Bonds8

About 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111137262) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111137262
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(C)C)c1)NCC1CCCO1.I
InChIInChI=1S/C19H31N3O2.HI/c1-4-20-19(22-13-18-9-6-10-23-18)21-12-16-7-5-8-17(11-16)24-14-15(2)3;/h5,7-8,11,15,18H,4,6,9-10,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyJUCXNQMDIFLASM-UHFFFAOYSA-N
XLogP3.57
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111139858
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138453
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
1-cyclopropyl-3-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110987932
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111139862
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111190300
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137795
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644325
1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 75364828
3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111004845
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139530

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111137262) is 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(C)C)c1)NCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is JUCXNQMDIFLASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-4-20-19(22-13-18-9-6-10-23-18)21-12-16-7-5-8-17(11-16)24-14-15(2)3;/h5,7-8,11,15,18H,4,6,9-10,12-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111137262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).