ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C19H28BrFN4O2 — CID 111328522

IUPACethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCc1cc(Br)ccc1F)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H28BrFN4O2/c1-3-22-18(23-10-7-14-13-15(20)5-6-17(14)21)24-16-8-11-25(12-9-16)19(26)27-4-2/h5-6,13,16H,3-4,7-12H2,1-2H3,(H2,22,23,24)
InChIKeyQSZOTQABRWSLKH-UHFFFAOYSA-N
MW443.36 g/mol
LogP3.31
Rot. Bonds6

About ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328522) has the molecular formula C19H28BrFN4O2 and a molecular weight of 443.36 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328522
Molecular FormulaC19H28BrFN4O2
Molecular Weight443.36 g/mol
Exact Mass442.14
IUPAC Nameethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCc1cc(Br)ccc1F)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H28BrFN4O2/c1-3-22-18(23-10-7-14-13-15(20)5-6-17(14)21)24-16-8-11-25(12-9-16)19(26)27-4-2/h5-6,13,16H,3-4,7-12H2,1-2H3,(H2,22,23,24)
InChIKeyQSZOTQABRWSLKH-UHFFFAOYSA-N
XLogP3.31
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111328522) is ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCc1cc(Br)ccc1F)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is QSZOTQABRWSLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrFN4O2/c1-3-22-18(23-10-7-14-13-15(20)5-6-17(14)21)24-16-8-11-25(12-9-16)19(26)27-4-2/h5-6,13,16H,3-4,7-12H2,1-2H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 443.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).