methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C17H24FN3O2 — CID 111253585

IUPACmethyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCc1ccc(F)cc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H24FN3O2/c1-19-17(20-10-7-13-3-5-15(18)6-4-13)21-11-8-14(9-12-21)16(22)23-2/h3-6,14H,7-12H2,1-2H3,(H,19,20)
InChIKeyUOPMVAZGYZGFJR-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.83
Rot. Bonds4

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

methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253585) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253585
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Namemethyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCc1ccc(F)cc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H24FN3O2/c1-19-17(20-10-7-13-3-5-15(18)6-4-13)21-11-8-14(9-12-21)16(22)23-2/h3-6,14H,7-12H2,1-2H3,(H,19,20)
InChIKeyUOPMVAZGYZGFJR-UHFFFAOYSA-N
XLogP1.83
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.83
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'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253565
methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252322
methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111513475
methyl 1-[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252006
methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255198
methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254239
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252147
methyl 1-[N'-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253871
methyl 1-[N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254112
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254047

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111253585) is methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCCc1ccc(F)cc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is UOPMVAZGYZGFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-19-17(20-10-7-13-3-5-15(18)6-4-13)21-11-8-14(9-12-21)16(22)23-2/h3-6,14H,7-12H2,1-2H3,(H,19,20).
What are the key properties of methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).