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

C22H32FN3O3 — CID 111155122

IUPACethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C)NCC2(c3ccc(F)cc3)CCOCC2)CC1
InChIInChI=1S/C22H32FN3O3/c1-3-29-20(27)17-8-12-26(13-9-17)21(24-2)25-16-22(10-14-28-15-11-22)18-4-6-19(23)7-5-18/h4-7,17H,3,8-16H2,1-2H3,(H,24,25)
InChIKeyQGNZMIGZDJEDJC-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.72
Rot. Bonds5

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

ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155122) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111155122
Molecular FormulaC22H32FN3O3
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Nameethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C)NCC2(c3ccc(F)cc3)CCOCC2)CC1
InChIInChI=1S/C22H32FN3O3/c1-3-29-20(27)17-8-12-26(13-9-17)21(24-2)25-16-22(10-14-28-15-11-22)18-4-6-19(23)7-5-18/h4-7,17H,3,8-16H2,1-2H3,(H,24,25)
InChIKeyQGNZMIGZDJEDJC-UHFFFAOYSA-N
XLogP2.72
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155830
ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157195
ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111511110
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143979
ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993089
(3R)-1-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrrolidine-1,3-dicarboxamide
CID 94656646
ethyl 1-[N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157518
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-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111497324
4-benzyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959505
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111155122) is ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N\C)NCC2(c3ccc(F)cc3)CCOCC2)CC1.
What is the InChIKey of ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is QGNZMIGZDJEDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-3-29-20(27)17-8-12-26(13-9-17)21(24-2)25-16-22(10-14-28-15-11-22)18-4-6-19(23)7-5-18/h4-7,17H,3,8-16H2,1-2H3,(H,24,25).
What are the key properties of ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 405.51 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).