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

C20H30FN3O2 — CID 111156859

IUPACethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(C)(C)c2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O2/c1-5-26-18(25)15-10-12-24(13-11-15)19(22-4)23-14-20(2,3)16-8-6-7-9-17(16)21/h6-9,15H,5,10-14H2,1-4H3,(H,22,23)
InChIKeyLBYCKMYJDGELRH-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.95
Rot. Bonds5

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

ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156859) has the molecular formula C20H30FN3O2 and a molecular weight of 363.48 g/mol. Its IUPAC name is ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111156859
Molecular FormulaC20H30FN3O2
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Nameethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(C)(C)c2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O2/c1-5-26-18(25)15-10-12-24(13-11-15)19(22-4)23-14-20(2,3)16-8-6-7-9-17(16)21/h6-9,15H,5,10-14H2,1-4H3,(H,22,23)
InChIKeyLBYCKMYJDGELRH-UHFFFAOYSA-N
XLogP2.95
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.95
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

ethyl 1-[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156880
ethyl 1-[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156458
ethyl 4-[[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327829
ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156381
ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156866
ethyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155754
ethyl 1-[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157737
ethyl 1-[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154829
ethyl 1-[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155284
ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156387
ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156854
1-acetyl-N-[2-(2-fluorophenyl)-2-methylpropyl]pyrrolidine-3-carboxamide
CID 110246572

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111156859) is ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCC(C)(C)c2ccccc2F)CC1.
What is the InChIKey of ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is LBYCKMYJDGELRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O2/c1-5-26-18(25)15-10-12-24(13-11-15)19(22-4)23-14-20(2,3)16-8-6-7-9-17(16)21/h6-9,15H,5,10-14H2,1-4H3,(H,22,23).
What are the key properties of ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).