methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C22H32FN3O2 — CID 111252949

IUPACmethyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCC1(c2cccc(F)c2)CCCCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H32FN3O2/c1-24-21(26-13-9-17(10-14-26)20(27)28-2)25-16-22(11-4-3-5-12-22)18-7-6-8-19(23)15-18/h6-8,15,17H,3-5,9-14,16H2,1-2H3,(H,24,25)
InChIKeySFMDVMZBSYLTFL-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.49
Rot. Bonds4

About methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252949) has the molecular formula C22H32FN3O2 and a molecular weight of 389.52 g/mol. Its IUPAC name is methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111252949
Molecular FormulaC22H32FN3O2
Molecular Weight389.52 g/mol
Exact Mass389.25
IUPAC Namemethyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCC1(c2cccc(F)c2)CCCCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H32FN3O2/c1-24-21(26-13-9-17(10-14-26)20(27)28-2)25-16-22(11-4-3-5-12-22)18-7-6-8-19(23)15-18/h6-8,15,17H,3-5,9-14,16H2,1-2H3,(H,24,25)
InChIKeySFMDVMZBSYLTFL-UHFFFAOYSA-N
XLogP3.49
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.49
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'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254898
methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252881
methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252880
methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253426
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210174
ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155830
ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155122
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746502
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585
methyl 1-[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253565
methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253375
methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255138

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111252949) is methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(/NCC1(c2cccc(F)c2)CCCCC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is SFMDVMZBSYLTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O2/c1-24-21(26-13-9-17(10-14-26)20(27)28-2)25-16-22(11-4-3-5-12-22)18-7-6-8-19(23)15-18/h6-8,15,17H,3-5,9-14,16H2,1-2H3,(H,24,25).
What are the key properties of methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).