2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide

C21H38IN3O3 — CID 111715845

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCc1cc(OC)ccc1OC.I
InChIInChI=1S/C21H37N3O3.HI/c1-6-21(7-2,12-14-25)16-24-20(22-8-3)23-13-11-17-15-18(26-4)9-10-19(17)27-5;/h9-10,15,25H,6-8,11-14,16H2,1-5H3,(H2,22,23,24);1H
InChIKeyQMBWFIICAXODJJ-UHFFFAOYSA-N
MW507.46 g/mol
LogP3.61
Rot. Bonds12

About 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111715845) has the molecular formula C21H38IN3O3 and a molecular weight of 507.46 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111715845
Molecular FormulaC21H38IN3O3
Molecular Weight507.46 g/mol
Exact Mass507.20
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCc1cc(OC)ccc1OC.I
InChIInChI=1S/C21H37N3O3.HI/c1-6-21(7-2,12-14-25)16-24-20(22-8-3)23-13-11-17-15-18(26-4)9-10-19(17)27-5;/h9-10,15,25H,6-8,11-14,16H2,1-5H3,(H2,22,23,24);1H
InChIKeyQMBWFIICAXODJJ-UHFFFAOYSA-N
XLogP3.61
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111716535
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977290
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111716411
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249326
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419451
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111592356
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111716423
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937359
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111655424
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608284
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491423
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615011

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111715845) is 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCCc1cc(OC)ccc1OC.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is QMBWFIICAXODJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3.HI/c1-6-21(7-2,12-14-25)16-24-20(22-8-3)23-13-11-17-15-18(26-4)9-10-19(17)27-5;/h9-10,15,25H,6-8,11-14,16H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 3.61, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111715845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).