1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide

C19H21BrFIN4 — CID 111604380

IUPAC1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NCc1ccc(C#N)cc1.I
InChIInChI=1S/C19H20BrFN4.HI/c1-23-19(25-13-15-6-4-14(12-22)5-7-15)24-10-2-3-16-8-9-17(20)11-18(16)21;/h4-9,11H,2-3,10,13H2,1H3,(H2,23,24,25);1H
InChIKeyAUINUUNAGDMUNU-UHFFFAOYSA-N
MW531.21 g/mol
LogP4.38
Rot. Bonds6

About 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide

1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111604380) has the molecular formula C19H21BrFIN4 and a molecular weight of 531.21 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111604380
Molecular FormulaC19H21BrFIN4
Molecular Weight531.21 g/mol
Exact Mass530.00
IUPAC Name1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NCc1ccc(C#N)cc1.I
InChIInChI=1S/C19H20BrFN4.HI/c1-23-19(25-13-15-6-4-14(12-22)5-7-15)24-10-2-3-16-8-9-17(20)11-18(16)21;/h4-9,11H,2-3,10,13H2,1H3,(H2,23,24,25);1H
InChIKeyAUINUUNAGDMUNU-UHFFFAOYSA-N
XLogP4.38
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.21
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-cyanophenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361790
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111604122
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111604417
N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111604302
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111792013
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111604277
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111604313
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111763601
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111604176
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111604278
1-(3-butoxypropyl)-3-[(4-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763992
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111604258

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111604380) is 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCc1ccc(Br)cc1F)NCc1ccc(C#N)cc1.I.
What is the InChIKey of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AUINUUNAGDMUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4.HI/c1-23-19(25-13-15-6-4-14(12-22)5-7-15)24-10-2-3-16-8-9-17(20)11-18(16)21;/h4-9,11H,2-3,10,13H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 531.21 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111604380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).