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

C20H28FN3O2 — CID 111155830

IUPACethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC2(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C20H28FN3O2/c1-3-26-18(25)15-8-12-24(13-9-15)19(22-2)23-14-20(10-11-20)16-4-6-17(21)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,23)
InChIKeyJTCAJAUCYHBXEF-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.71
Rot. Bonds5

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

ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155830) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111155830
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Nameethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC2(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C20H28FN3O2/c1-3-26-18(25)15-8-12-24(13-9-15)19(22-2)23-14-20(10-11-20)16-4-6-17(21)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,23)
InChIKeyJTCAJAUCYHBXEF-UHFFFAOYSA-N
XLogP2.71
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.71
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-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155122
ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157195
ethyl 1-[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156458
ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111497325
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159
ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111497324
methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254898
methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252949
ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111511110
ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate
CID 110481833
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156579
ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156859

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111155830) is ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCC2(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is JTCAJAUCYHBXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-3-26-18(25)15-8-12-24(13-9-15)19(22-2)23-14-20(10-11-20)16-4-6-17(21)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,23).
What are the key properties of ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).