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Ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate

C23H36FN3O2 — CID 42457891

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C)CC2CCN(CCc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C23H36FN3O2/c1-3-29-23(28)27-16-11-22(12-17-27)25(2)18-20-9-14-26(15-10-20)13-8-19-4-6-21(24)7-5-19/h4-7,20,22H,3,8-18H2,1-2H3
InChIKeyAQTDOSYPRUHAHB-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.63
Rot. Bonds7

About Ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate

Ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate (PubChem CID 42457891) has the molecular formula C23H36FN3O2 and a molecular weight of 405.56 g/mol. Its IUPAC name is ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound NameEthyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate
PubChem CID42457891
Molecular FormulaC23H36FN3O2
Molecular Weight405.56 g/mol
Exact Mass405.28
IUPAC Nameethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C)CC2CCN(CCc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C23H36FN3O2/c1-3-29-23(28)27-16-11-22(12-17-27)25(2)18-20-9-14-26(15-10-20)13-8-19-4-6-21(24)7-5-19/h4-7,20,22H,3,8-18H2,1-2H3
InChIKeyAQTDOSYPRUHAHB-UHFFFAOYSA-N
XLogP3.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of Ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate (CID 42457891) is ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for Ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for Ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(C)CC2CCN(CCc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of Ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate?
The InChIKey is AQTDOSYPRUHAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN3O2/c1-3-29-23(28)27-16-11-22(12-17-27)25(2)18-20-9-14-26(15-10-20)13-8-19-4-6-21(24)7-5-19/h4-7,20,22H,3,8-18H2,1-2H3.
What are the key properties of Ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate?
Ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate has a molecular weight of 405.56 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 42457891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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