2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C15H24BrFIN3O — CID 111235936

IUPAC2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(F)c(Br)c1)NC(C)COC.I
InChIInChI=1S/C15H23BrFN3O.HI/c1-4-18-15(20-11(2)10-21-3)19-8-7-12-5-6-14(17)13(16)9-12;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,18,19,20);1H
InChIKeyOTLKHUUHBYNAAP-UHFFFAOYSA-N
MW488.18 g/mol
LogP3.34
Rot. Bonds7

About 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111235936) has the molecular formula C15H24BrFIN3O and a molecular weight of 488.18 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111235936
Molecular FormulaC15H24BrFIN3O
Molecular Weight488.18 g/mol
Exact Mass487.01
IUPAC Name2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(F)c(Br)c1)NC(C)COC.I
InChIInChI=1S/C15H23BrFN3O.HI/c1-4-18-15(20-11(2)10-21-3)19-8-7-12-5-6-14(17)13(16)9-12;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,18,19,20);1H
InChIKeyOTLKHUUHBYNAAP-UHFFFAOYSA-N
XLogP3.34
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.18
LogP ≤ 53.34
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

2-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235063
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111794312
1-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237835
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236042
1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111782969
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235713
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111794399
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235951
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111235936) is 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCc1ccc(F)c(Br)c1)NC(C)COC.I.
What is the InChIKey of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is OTLKHUUHBYNAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN3O.HI/c1-4-18-15(20-11(2)10-21-3)19-8-7-12-5-6-14(17)13(16)9-12;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 488.18 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111235936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).