1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C18H22BrFN4 — CID 111604274

IUPAC1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NCCc1ccccn1
InChIInChI=1S/C18H22BrFN4/c1-21-18(24-12-9-16-6-2-3-10-22-16)23-11-4-5-14-7-8-15(19)13-17(14)20/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3,(H2,21,23,24)
InChIKeyLSKTTZLGUAKGJT-UHFFFAOYSA-N
MW393.30 g/mol
LogP3.32
Rot. Bonds7

About 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111604274) 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-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111604274
Molecular FormulaC18H22BrFN4
Molecular Weight393.30 g/mol
Exact Mass392.10
IUPAC Name1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NCCc1ccccn1
InChIInChI=1S/C18H22BrFN4/c1-21-18(24-12-9-16-6-2-3-10-22-16)23-11-4-5-14-7-8-15(19)13-17(14)20/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3,(H2,21,23,24)
InChIKeyLSKTTZLGUAKGJT-UHFFFAOYSA-N
XLogP3.32
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 53.32
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-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111782064
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111604024
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111604176
N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111604302
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
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
CID 111604278
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111604258
3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111604248
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111604277
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111499327

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111604274) is 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(/NCCCc1ccc(Br)cc1F)NCCc1ccccn1.
What is the InChIKey of 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is LSKTTZLGUAKGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN4/c1-21-18(24-12-9-16-6-2-3-10-22-16)23-11-4-5-14-7-8-15(19)13-17(14)20/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3,(H2,21,23,24).
What are the key properties of 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 393.30 g/mol, XLogP of 3.32, 7 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-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111604274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).