tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate

C24H31FN2O3 — CID 123845758

IUPACtert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(CCOc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C24H31FN2O3/c1-24(2,3)30-23(28)27-15-12-21(13-16-27)26-20-8-4-18(5-9-20)14-17-29-22-10-6-19(25)7-11-22/h4-11,21,26H,12-17H2,1-3H3
InChIKeyWVNPTZMXCRYPNC-UHFFFAOYSA-N
MW414.52 g/mol
LogP5.26
Rot. Bonds6

About tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate (PubChem CID 123845758) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate
PubChem CID123845758
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Nametert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(CCOc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C24H31FN2O3/c1-24(2,3)30-23(28)27-15-12-21(13-16-27)26-20-8-4-18(5-9-20)14-17-29-22-10-6-19(25)7-11-22/h4-11,21,26H,12-17H2,1-3H3
InChIKeyWVNPTZMXCRYPNC-UHFFFAOYSA-N
XLogP5.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylic acid
CID 67327582
tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate
CID 99853020
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-(4-propan-2-yloxyanilino)piperidine-1-carboxylate
CID 54491063
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 4-[[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 169209417
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate (CID 123845758) is tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(CCOc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate?
The InChIKey is WVNPTZMXCRYPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-24(2,3)30-23(28)27-15-12-21(13-16-27)26-20-8-4-18(5-9-20)14-17-29-22-10-6-19(25)7-11-22/h4-11,21,26H,12-17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate has a molecular weight of 414.52 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 123845758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).