1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide

C19H25FIN3O — CID 111395838

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1)NCC(OC)c1ccccc1.I
InChIInChI=1S/C19H24FN3O.HI/c1-21-19(22-12-11-15-7-6-10-17(20)13-15)23-14-18(24-2)16-8-4-3-5-9-16;/h3-10,13,18H,11-12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyHKQFMPOZLLMNDC-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.54
Rot. Bonds7

About 1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide

1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111395838) has the molecular formula C19H25FIN3O and a molecular weight of 457.33 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
PubChem CID111395838
Molecular FormulaC19H25FIN3O
Molecular Weight457.33 g/mol
Exact Mass457.10
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1)NCC(OC)c1ccccc1.I
InChIInChI=1S/C19H24FN3O.HI/c1-21-19(22-12-11-15-7-6-10-17(20)13-15)23-14-18(24-2)16-8-4-3-5-9-16;/h3-10,13,18H,11-12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyHKQFMPOZLLMNDC-UHFFFAOYSA-N
XLogP3.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.54
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

1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide
CID 111713853
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111875798
1-[2-(2-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111362250
1-(2-ethylbutyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111778895
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)guanidine
CID 111875811
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394951
1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111713948
1-(2-methoxy-2-phenylethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249729
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111394961
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342891
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
CID 111836217

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide (CID 111395838) is 1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cccc(F)c1)NCC(OC)c1ccccc1.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is HKQFMPOZLLMNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O.HI/c1-21-19(22-12-11-15-7-6-10-17(20)13-15)23-14-18(24-2)16-8-4-3-5-9-16;/h3-10,13,18H,11-12,14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide?
1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 457.33 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111395838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).