methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C18H25BrFN3O2 — CID 111253367

IUPACmethyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCc1ccc(F)c(Br)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H25BrFN3O2/c1-3-21-18(23-10-7-14(8-11-23)17(24)25-2)22-9-6-13-4-5-16(20)15(19)12-13/h4-5,12,14H,3,6-11H2,1-2H3,(H,21,22)
InChIKeyVPKVUDSRVBWSQP-UHFFFAOYSA-N
MW414.32 g/mol
LogP2.98
Rot. Bonds5

About methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253367) has the molecular formula C18H25BrFN3O2 and a molecular weight of 414.32 g/mol. Its IUPAC name is methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253367
Molecular FormulaC18H25BrFN3O2
Molecular Weight414.32 g/mol
Exact Mass413.11
IUPAC Namemethyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCc1ccc(F)c(Br)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H25BrFN3O2/c1-3-21-18(23-10-7-14(8-11-23)17(24)25-2)22-9-6-13-4-5-16(20)15(19)12-13/h4-5,12,14H,3,6-11H2,1-2H3,(H,21,22)
InChIKeyVPKVUDSRVBWSQP-UHFFFAOYSA-N
XLogP2.98
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
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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Related Compounds

methyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252569
methyl 1-[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253399
methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254576
methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253005
methyl 1-[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252217
ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156848
methyl 1-[N'-[2-(2,4-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255311
ethyl 1-[N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111156369
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 109391912
methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253503

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111253367) is methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCc1ccc(F)c(Br)c1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is VPKVUDSRVBWSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFN3O2/c1-3-21-18(23-10-7-14(8-11-23)17(24)25-2)22-9-6-13-4-5-16(20)15(19)12-13/h4-5,12,14H,3,6-11H2,1-2H3,(H,21,22).
What are the key properties of methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 414.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).