1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide

C20H36IN3O3 — CID 111386329

IUPAC1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC(C)C)NC(C)c1cc(C)ccc1OC.I
InChIInChI=1S/C20H35N3O3.HI/c1-7-21-20(22-11-17(24)13-26-12-14(2)3)23-16(5)18-10-15(4)8-9-19(18)25-6;/h8-10,14,16-17,24H,7,11-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyMJECKWRUZBGXHQ-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.27
Rot. Bonds10

About 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111386329) has the molecular formula C20H36IN3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111386329
Molecular FormulaC20H36IN3O3
Molecular Weight493.43 g/mol
Exact Mass493.18
IUPAC Name1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC(C)C)NC(C)c1cc(C)ccc1OC.I
InChIInChI=1S/C20H35N3O3.HI/c1-7-21-20(22-11-17(24)13-26-12-14(2)3)23-16(5)18-10-15(4)8-9-19(18)25-6;/h8-10,14,16-17,24H,7,11-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyMJECKWRUZBGXHQ-UHFFFAOYSA-N
XLogP3.27
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.27
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-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386362
1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 75371872
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111378401
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386334
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125934
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111321783
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111378337
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-naphthalen-2-ylethyl)guanidine
CID 111321784
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111382476
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111382468

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide (CID 111386329) is 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COCC(C)C)NC(C)c1cc(C)ccc1OC.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is MJECKWRUZBGXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3.HI/c1-7-21-20(22-11-17(24)13-26-12-14(2)3)23-16(5)18-10-15(4)8-9-19(18)25-6;/h8-10,14,16-17,24H,7,11-13H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 493.43 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111386329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).