1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

C17H30IN3O3 — CID 111149521

IUPAC1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/CC(O)c1cc(OC)ccc1OC)NCC.I
InChIInChI=1S/C17H29N3O3.HI/c1-5-7-10-19-17(18-6-2)20-12-15(21)14-11-13(22-3)8-9-16(14)23-4;/h8-9,11,15,21H,5-7,10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeyARRXASORLWHWQS-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.71
Rot. Bonds9

About 1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111149521) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
PubChem CID111149521
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Name1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/CC(O)c1cc(OC)ccc1OC)NCC.I
InChIInChI=1S/C17H29N3O3.HI/c1-5-7-10-19-17(18-6-2)20-12-15(21)14-11-13(22-3)8-9-16(14)23-4;/h8-9,11,15,21H,5-7,10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeyARRXASORLWHWQS-UHFFFAOYSA-N
XLogP2.71
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828
1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111239697
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401416
1-[3-(cyclopropylmethoxy)propyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111391794
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
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-(3-indol-1-ylpropyl)guanidine
CID 111341525
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-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111988074
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111986712
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111757137

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (CID 111149521) is 1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is CCCCN/C(=N/CC(O)c1cc(OC)ccc1OC)NCC.I.
What is the InChIKey of 1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is ARRXASORLWHWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.HI/c1-5-7-10-19-17(18-6-2)20-12-15(21)14-11-13(22-3)8-9-16(14)23-4;/h8-9,11,15,21H,5-7,10,12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111149521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).