tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate

C22H32N4O2 — CID 15947412

IUPACtert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(c3cccc(C#N)c3)CC2)CC1
InChIInChI=1S/C22H32N4O2/c1-22(2,3)28-21(27)26-9-7-18(8-10-26)17-24-11-13-25(14-12-24)20-6-4-5-19(15-20)16-23/h4-6,15,18H,7-14,17H2,1-3H3
InChIKeyQWNJQATWMAFEJI-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 15947412) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID15947412
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Nametert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(c3cccc(C#N)c3)CC2)CC1
InChIInChI=1S/C22H32N4O2/c1-22(2,3)28-21(27)26-9-7-18(8-10-26)17-24-11-13-25(14-12-24)20-6-4-5-19(15-20)16-23/h4-6,15,18H,7-14,17H2,1-3H3
InChIKeyQWNJQATWMAFEJI-UHFFFAOYSA-N
XLogP3.33
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl 4-[2-[4-[3-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602665
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 177052893
tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate
CID 171083204
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
tert-butyl 4-[(Z)-3-(4-cyanophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 68715497
tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 153497582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 15947412) is tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCN(c3cccc(C#N)c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is QWNJQATWMAFEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-22(2,3)28-21(27)26-9-7-18(8-10-26)17-24-11-13-25(14-12-24)20-6-4-5-19(15-20)16-23/h4-6,15,18H,7-14,17H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 15947412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).