1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide

C22H32IN3O3 — CID 111378337

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NC(C)c1cc(OC)ccc1OC.I
InChIInChI=1S/C22H31N3O3.HI/c1-5-23-22(24-15-18(26)13-17-9-7-6-8-10-17)25-16(2)20-14-19(27-3)11-12-21(20)28-4;/h6-12,14,16,18,26H,5,13,15H2,1-4H3,(H2,23,24,25);1H
InChIKeyGRGGQWMGAWUMQN-UHFFFAOYSA-N
MW513.42 g/mol
LogP3.54
Rot. Bonds9

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111378337) has the molecular formula C22H32IN3O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
PubChem CID111378337
Molecular FormulaC22H32IN3O3
Molecular Weight513.42 g/mol
Exact Mass513.15
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NC(C)c1cc(OC)ccc1OC.I
InChIInChI=1S/C22H31N3O3.HI/c1-5-23-22(24-15-18(26)13-17-9-7-6-8-10-17)25-16(2)20-14-19(27-3)11-12-21(20)28-4;/h6-12,14,16,18,26H,5,13,15H2,1-4H3,(H2,23,24,25);1H
InChIKeyGRGGQWMGAWUMQN-UHFFFAOYSA-N
XLogP3.54
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 53.54
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

1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111378391
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111378401
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386362
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111378341
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111984948
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111378342
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331043
1-[1-(4-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111319799
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410457
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111386329

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide (CID 111378337) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)Cc1ccccc1)NC(C)c1cc(OC)ccc1OC.I.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is GRGGQWMGAWUMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.HI/c1-5-23-22(24-15-18(26)13-17-9-7-6-8-10-17)25-16(2)20-14-19(27-3)11-12-21(20)28-4;/h6-12,14,16,18,26H,5,13,15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111378337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).