1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine

C20H33BrFN5 — CID 111604053

IUPAC1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
SMILESCCN1CCN(C(C)CN/C(=N\C)NCCCc2ccc(Br)cc2F)CC1
InChIInChI=1S/C20H33BrFN5/c1-4-26-10-12-27(13-11-26)16(2)15-25-20(23-3)24-9-5-6-17-7-8-18(21)14-19(17)22/h7-8,14,16H,4-6,9-13,15H2,1-3H3,(H2,23,24,25)
InChIKeyUHUOAFHQTZWVSZ-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.71
Rot. Bonds8

About 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine

1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine (PubChem CID 111604053) has the molecular formula C20H33BrFN5 and a molecular weight of 442.42 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
PubChem CID111604053
Molecular FormulaC20H33BrFN5
Molecular Weight442.42 g/mol
Exact Mass441.19
IUPAC Name1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
SMILESCCN1CCN(C(C)CN/C(=N\C)NCCCc2ccc(Br)cc2F)CC1
InChIInChI=1S/C20H33BrFN5/c1-4-26-10-12-27(13-11-26)16(2)15-25-20(23-3)24-9-5-6-17-7-8-18(21)14-19(17)22/h7-8,14,16H,4-6,9-13,15H2,1-3H3,(H2,23,24,25)
InChIKeyUHUOAFHQTZWVSZ-UHFFFAOYSA-N
XLogP2.71
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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
1-[(2,5-difluorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111902966
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111604122
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943427
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111604417
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111847282
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134096
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111604313
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111692770
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111358067
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111604278

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine (CID 111604053) is 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine is CCN1CCN(C(C)CN/C(=N\C)NCCCc2ccc(Br)cc2F)CC1.
What is the InChIKey of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The InChIKey is UHUOAFHQTZWVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrFN5/c1-4-26-10-12-27(13-11-26)16(2)15-25-20(23-3)24-9-5-6-17-7-8-18(21)14-19(17)22/h7-8,14,16H,4-6,9-13,15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine has a molecular weight of 442.42 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111604053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).