3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide

C20H27FIN3O — CID 111286522

IUPAC3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C20H26FN3O.HI/c1-4-22-20(24(3)14-17-8-6-5-7-15(17)2)23-13-19(25)16-9-11-18(21)12-10-16;/h5-12,19,25H,4,13-14H2,1-3H3,(H,22,23);1H
InChIKeyQSRROZYGEKJNQO-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.88
Rot. Bonds6

About 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide

3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111286522) has the molecular formula C20H27FIN3O and a molecular weight of 471.36 g/mol. Its IUPAC name is 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111286522
Molecular FormulaC20H27FIN3O
Molecular Weight471.36 g/mol
Exact Mass471.12
IUPAC Name3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C20H26FN3O.HI/c1-4-22-20(24(3)14-17-8-6-5-7-15(17)2)23-13-19(25)16-9-11-18(21)12-10-16;/h5-12,19,25H,4,13-14H2,1-3H3,(H,22,23);1H
InChIKeyQSRROZYGEKJNQO-UHFFFAOYSA-N
XLogP3.88
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286523
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414668
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111287108
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate
CID 111287109
3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111980168
3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111282625
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]amino]propan-1-ol
CID 62630002
3-ethyl-1-[(3-fluorophenyl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111980186
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111502270
N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
CID 111286842

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111286522) is 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(F)cc1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QSRROZYGEKJNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O.HI/c1-4-22-20(24(3)14-17-8-6-5-7-15(17)2)23-13-19(25)16-9-11-18(21)12-10-16;/h5-12,19,25H,4,13-14H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 471.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111286522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).