1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine

C19H28BrFN4O — CID 111604178

IUPAC1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NCCCc1ccc(Br)cc1F
InChIInChI=1S/C19H28BrFN4O/c1-2-22-19(24-14-18(26)25-11-4-3-5-12-25)23-10-6-7-15-8-9-16(20)13-17(15)21/h8-9,13H,2-7,10-12,14H2,1H3,(H2,22,23,24)
InChIKeyBSHPAIALUQZLNA-UHFFFAOYSA-N
MW427.36 g/mol
LogP3.09
Rot. Bonds7

About 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine

1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine (PubChem CID 111604178) has the molecular formula C19H28BrFN4O and a molecular weight of 427.36 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
PubChem CID111604178
Molecular FormulaC19H28BrFN4O
Molecular Weight427.36 g/mol
Exact Mass426.14
IUPAC Name1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NCCCc1ccc(Br)cc1F
InChIInChI=1S/C19H28BrFN4O/c1-2-22-19(24-14-18(26)25-11-4-3-5-12-25)23-10-6-7-15-8-9-16(20)13-17(15)21/h8-9,13H,2-7,10-12,14H2,1H3,(H2,22,23,24)
InChIKeyBSHPAIALUQZLNA-UHFFFAOYSA-N
XLogP3.09
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine (CID 111604178) is 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine is CCN/C(=N\CC(=O)N1CCCCC1)NCCCc1ccc(Br)cc1F.
What is the InChIKey of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine?
The InChIKey is BSHPAIALUQZLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrFN4O/c1-2-22-19(24-14-18(26)25-11-4-3-5-12-25)23-10-6-7-15-8-9-16(20)13-17(15)21/h8-9,13H,2-7,10-12,14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine?
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine has a molecular weight of 427.36 g/mol, XLogP of 3.09, 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]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111604178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).