1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide

C20H27FIN3O3 — CID 111757247

IUPAC1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC(O)c1cc(OC)cc(OC)c1.I
InChIInChI=1S/C20H26FN3O3.HI/c1-4-22-20(23-12-14-7-5-6-8-18(14)21)24-13-19(25)15-9-16(26-2)11-17(10-15)27-3;/h5-11,19,25H,4,12-13H2,1-3H3,(H2,22,23,24);1H
InChIKeySOPSYYJQLHJZEZ-UHFFFAOYSA-N
MW503.36 g/mol
LogP3.25
Rot. Bonds8

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

1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111757247) has the molecular formula C20H27FIN3O3 and a molecular weight of 503.36 g/mol. Its IUPAC name is 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111757247
Molecular FormulaC20H27FIN3O3
Molecular Weight503.36 g/mol
Exact Mass503.11
IUPAC Name1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC(O)c1cc(OC)cc(OC)c1.I
InChIInChI=1S/C20H26FN3O3.HI/c1-4-22-20(23-12-14-7-5-6-8-18(14)21)24-13-19(25)15-9-16(26-2)11-17(10-15)27-3;/h5-11,19,25H,4,12-13H2,1-3H3,(H2,22,23,24);1H
InChIKeySOPSYYJQLHJZEZ-UHFFFAOYSA-N
XLogP3.25
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 53.25
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-fluorophenyl)methyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111764612
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111998953
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111266648
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111983408
2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757142
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111757375
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981025
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111986004
2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111999609
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111502249
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217826
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-hydroxy-2-methylpropyl)guanidine
CID 111267053

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide (CID 111757247) is 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCC(O)c1cc(OC)cc(OC)c1.I.
What is the InChIKey of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is SOPSYYJQLHJZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3.HI/c1-4-22-20(23-12-14-7-5-6-8-18(14)21)24-13-19(25)15-9-16(26-2)11-17(10-15)27-3;/h5-11,19,25H,4,12-13H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 503.36 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111757247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).