1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C16H19BrFIN4 — CID 110968707

IUPAC1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)c(Br)c1)NCc1ccccn1.I
InChIInChI=1S/C16H18BrFN4.HI/c1-19-16(22-11-13-4-2-3-8-20-13)21-9-7-12-5-6-15(18)14(17)10-12;/h2-6,8,10H,7,9,11H2,1H3,(H2,19,21,22);1H
InChIKeyKDUCKUBPKRPILQ-UHFFFAOYSA-N
MW493.16 g/mol
LogP3.51
Rot. Bonds5

About 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968707) has the molecular formula C16H19BrFIN4 and a molecular weight of 493.16 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968707
Molecular FormulaC16H19BrFIN4
Molecular Weight493.16 g/mol
Exact Mass491.98
IUPAC Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)c(Br)c1)NCc1ccccn1.I
InChIInChI=1S/C16H18BrFN4.HI/c1-19-16(22-11-13-4-2-3-8-20-13)21-9-7-12-5-6-15(18)14(17)10-12;/h2-6,8,10H,7,9,11H2,1H3,(H2,19,21,22);1H
InChIKeyKDUCKUBPKRPILQ-UHFFFAOYSA-N
XLogP3.51
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.16
LogP ≤ 53.51
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-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968299
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110970917
1-[(4-fluorophenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969505
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969434
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969849
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111592344
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932828
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968525
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904523
N,N-dimethyl-3-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668260
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193100
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111395599

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968707) is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccc(F)c(Br)c1)NCc1ccccn1.I.
What is the InChIKey of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is KDUCKUBPKRPILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4.HI/c1-19-16(22-11-13-4-2-3-8-20-13)21-9-7-12-5-6-15(18)14(17)10-12;/h2-6,8,10H,7,9,11H2,1H3,(H2,19,21,22);1H.
What are the key properties of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 493.16 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).