2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide

C18H32IN3O3 — CID 111757137

IUPAC2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CC(O)c1cc(OC)cc(OC)c1)NCC.I
InChIInChI=1S/C18H31N3O3.HI/c1-5-7-8-9-20-18(19-6-2)21-13-17(22)14-10-15(23-3)12-16(11-14)24-4;/h10-12,17,22H,5-9,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyAPYYUKXFRVOIEP-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.10
Rot. Bonds10

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

2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide (PubChem CID 111757137) has the molecular formula C18H32IN3O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide
PubChem CID111757137
Molecular FormulaC18H32IN3O3
Molecular Weight465.38 g/mol
Exact Mass465.15
IUPAC Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CC(O)c1cc(OC)cc(OC)c1)NCC.I
InChIInChI=1S/C18H31N3O3.HI/c1-5-7-8-9-20-18(19-6-2)21-13-17(22)14-10-15(23-3)12-16(11-14)24-4;/h10-12,17,22H,5-9,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyAPYYUKXFRVOIEP-UHFFFAOYSA-N
XLogP3.10
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.10
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

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111149521
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111757289
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757204
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 109492306
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545792
1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111239697
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111762679
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474662

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide (CID 111757137) is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/CC(O)c1cc(OC)cc(OC)c1)NCC.I.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The InChIKey is APYYUKXFRVOIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3.HI/c1-5-7-8-9-20-18(19-6-2)21-13-17(22)14-10-15(23-3)12-16(11-14)24-4;/h10-12,17,22H,5-9,13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide?
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111757137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).