1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine

C18H22BrFN4 — CID 111604176

IUPAC1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NCc1cccc(C)n1
InChIInChI=1S/C18H22BrFN4/c1-13-5-3-7-16(24-13)12-23-18(21-2)22-10-4-6-14-8-9-15(19)11-17(14)20/h3,5,7-9,11H,4,6,10,12H2,1-2H3,(H2,21,22,23)
InChIKeyWEAVAXDXXNBJOD-UHFFFAOYSA-N
MW393.30 g/mol
LogP3.59
Rot. Bonds6

About 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine

1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine (PubChem CID 111604176) has the molecular formula C18H22BrFN4 and a molecular weight of 393.30 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
PubChem CID111604176
Molecular FormulaC18H22BrFN4
Molecular Weight393.30 g/mol
Exact Mass392.10
IUPAC Name1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NCc1cccc(C)n1
InChIInChI=1S/C18H22BrFN4/c1-13-5-3-7-16(24-13)12-23-18(21-2)22-10-4-6-14-8-9-15(19)11-17(14)20/h3,5,7-9,11H,4,6,10,12H2,1-2H3,(H2,21,22,23)
InChIKeyWEAVAXDXXNBJOD-UHFFFAOYSA-N
XLogP3.59
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 53.59
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'}

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Related Compounds

1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111604274
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111604258
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111604417
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111604122
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199905
N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111604302
1-(4-bromo-2-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60962307
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111792013
1-[(4-bromo-2-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111547979
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604380
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111604278
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111604313

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine (CID 111604176) is 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine is C/N=C(/NCCCc1ccc(Br)cc1F)NCc1cccc(C)n1.
What is the InChIKey of 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The InChIKey is WEAVAXDXXNBJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN4/c1-13-5-3-7-16(24-13)12-23-18(21-2)22-10-4-6-14-8-9-15(19)11-17(14)20/h3,5,7-9,11H,4,6,10,12H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine has a molecular weight of 393.30 g/mol, XLogP of 3.59, 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]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111604176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).