2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C16H18BrFIN3O — CID 111077796

IUPAC2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2cc(Br)ccc2F)cc1.I
InChIInChI=1S/C16H17BrFN3O.HI/c1-22-14-5-3-13(4-6-14)21-16(19)20-9-8-11-10-12(17)2-7-15(11)18;/h2-7,10H,8-9H2,1H3,(H3,19,20,21);1H
InChIKeyPLDBADLLOUQZJT-UHFFFAOYSA-N
MW494.15 g/mol
LogP4.18
Rot. Bonds5

About 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111077796) has the molecular formula C16H18BrFIN3O and a molecular weight of 494.15 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111077796
Molecular FormulaC16H18BrFIN3O
Molecular Weight494.15 g/mol
Exact Mass492.97
IUPAC Name2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2cc(Br)ccc2F)cc1.I
InChIInChI=1S/C16H17BrFN3O.HI/c1-22-14-5-3-13(4-6-14)21-16(19)20-9-8-11-10-12(17)2-7-15(11)18;/h2-7,10H,8-9H2,1H3,(H3,19,20,21);1H
InChIKeyPLDBADLLOUQZJT-UHFFFAOYSA-N
XLogP4.18
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.15
LogP ≤ 54.18
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-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111031471
2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111600854
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111077844
2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111064566
1-(4-methoxyphenyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111080336
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine
CID 62370051
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
CID 111030340
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111089118
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-phenylguanidine
CID 110917300

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111077796) is 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCc2cc(Br)ccc2F)cc1.I.
What is the InChIKey of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is PLDBADLLOUQZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O.HI/c1-22-14-5-3-13(4-6-14)21-16(19)20-9-8-11-10-12(17)2-7-15(11)18;/h2-7,10H,8-9H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 494.15 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111077796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).