2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide

C20H36IN3O2 — CID 111716535

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCc1ccccc1OC.I
InChIInChI=1S/C20H35N3O2.HI/c1-5-20(6-2,13-15-24)16-23-19(21-7-3)22-14-12-17-10-8-9-11-18(17)25-4;/h8-11,24H,5-7,12-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyPGUILMUDGIXMNM-UHFFFAOYSA-N
MW477.43 g/mol
LogP3.60
Rot. Bonds11

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111716535) has the molecular formula C20H36IN3O2 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111716535
Molecular FormulaC20H36IN3O2
Molecular Weight477.43 g/mol
Exact Mass477.19
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCc1ccccc1OC.I
InChIInChI=1S/C20H35N3O2.HI/c1-5-20(6-2,13-15-24)16-23-19(21-7-3)22-14-12-17-10-8-9-11-18(17)25-4;/h8-11,24H,5-7,12-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyPGUILMUDGIXMNM-UHFFFAOYSA-N
XLogP3.60
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 53.60
H-Bond Donors ≤ 53
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 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]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-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111715845
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111716411
3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111339188
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111716507
methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111339936
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111965714
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260214
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339946
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339256
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
CID 111716504
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111340512

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111716535) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCCc1ccccc1OC.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is PGUILMUDGIXMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2.HI/c1-5-20(6-2,13-15-24)16-23-19(21-7-3)22-14-12-17-10-8-9-11-18(17)25-4;/h8-11,24H,5-7,12-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 477.43 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111716535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).