2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C20H36IN3O4 — CID 111401416

IUPAC2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)NCCCOCC(C)C.I
InChIInChI=1S/C20H35N3O4.HI/c1-6-21-20(22-10-7-11-27-14-15(2)3)23-13-18(24)17-12-16(25-4)8-9-19(17)26-5;/h8-9,12,15,18,24H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyPIFMPXBNVVBOSB-UHFFFAOYSA-N
MW509.43 g/mol
LogP2.97
Rot. Bonds12

About 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111401416) has the molecular formula C20H36IN3O4 and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111401416
Molecular FormulaC20H36IN3O4
Molecular Weight509.43 g/mol
Exact Mass509.18
IUPAC Name2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)NCCCOCC(C)C.I
InChIInChI=1S/C20H35N3O4.HI/c1-6-21-20(22-10-7-11-27-14-15(2)3)23-13-18(24)17-12-16(25-4)8-9-19(17)26-5;/h8-9,12,15,18,24H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyPIFMPXBNVVBOSB-UHFFFAOYSA-N
XLogP2.97
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]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-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111239697
1-[3-(cyclopropylmethoxy)propyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111391794
1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111149521
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111988074
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388931
1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111999070
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111988238
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111986712
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine
CID 111341525

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111401416) is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)NCCCOCC(C)C.I.
What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is PIFMPXBNVVBOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4.HI/c1-6-21-20(22-10-7-11-27-14-15(2)3)23-13-18(24)17-12-16(25-4)8-9-19(17)26-5;/h8-9,12,15,18,24H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 509.43 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111401416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).