3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C16H28IN3O2 — CID 111274520

IUPAC3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CO)N(C)CCOc1ccccc1.I
InChIInChI=1S/C16H27N3O2.HI/c1-4-17-16(18-12-14(2)13-20)19(3)10-11-21-15-8-6-5-7-9-15;/h5-9,14,20H,4,10-13H2,1-3H3,(H,17,18);1H
InChIKeyQKVWCPJAOQFOPT-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.21
Rot. Bonds8

About 3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide

3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111274520) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111274520
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CO)N(C)CCOc1ccccc1.I
InChIInChI=1S/C16H27N3O2.HI/c1-4-17-16(18-12-14(2)13-20)19(3)10-11-21-15-8-6-5-7-9-15;/h5-9,14,20H,4,10-13H2,1-3H3,(H,17,18);1H
InChIKeyQKVWCPJAOQFOPT-UHFFFAOYSA-N
XLogP2.21
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.21
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 3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)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

2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274485
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine
CID 111274215
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273766
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436
N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide
CID 111273464
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111273666
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111273137

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111274520) is 3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)CO)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is QKVWCPJAOQFOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-4-17-16(18-12-14(2)13-20)19(3)10-11-21-15-8-6-5-7-9-15;/h5-9,14,20H,4,10-13H2,1-3H3,(H,17,18);1H.
What are the key properties of 3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111274520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).