1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide

C22H32IN3O3 — CID 111378401

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)NC(C)c1cc(OC)ccc1OC.I
InChIInChI=1S/C22H31N3O3.HI/c1-6-23-22(24-14-20(26)17-9-7-15(2)8-10-17)25-16(3)19-13-18(27-4)11-12-21(19)28-5;/h7-13,16,20,26H,6,14H2,1-5H3,(H2,23,24,25);1H
InChIKeyINBMFASBWYKSLA-UHFFFAOYSA-N
MW513.42 g/mol
LogP3.98
Rot. Bonds8

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111378401) 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-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111378401
Molecular FormulaC22H32IN3O3
Molecular Weight513.42 g/mol
Exact Mass513.15
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)NC(C)c1cc(OC)ccc1OC.I
InChIInChI=1S/C22H31N3O3.HI/c1-6-23-22(24-14-20(26)17-9-7-15(2)8-10-17)25-16(3)19-13-18(27-4)11-12-21(19)28-5;/h7-13,16,20,26H,6,14H2,1-5H3,(H2,23,24,25);1H
InChIKeyINBMFASBWYKSLA-UHFFFAOYSA-N
XLogP3.98
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 53.98
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-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403
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]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
1-[1-(4-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111319799
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111322218
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111378337
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331043
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111984948
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111389344
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111386329
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111324112
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (CID 111378401) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(C)cc1)NC(C)c1cc(OC)ccc1OC.I.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is INBMFASBWYKSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.HI/c1-6-23-22(24-14-20(26)17-9-7-15(2)8-10-17)25-16(3)19-13-18(27-4)11-12-21(19)28-5;/h7-13,16,20,26H,6,14H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 3.98, 8 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-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111378401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).