tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate

C17H22BrN3O2 — CID 67188470

IUPACtert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-8-6-14(7-9-21)20-15-5-4-13(18)10-12(15)11-19/h4-5,10,14,20H,6-9H2,1-3H3
InChIKeyGTJTZGCKYOZRNX-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate

tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate (PubChem CID 67188470) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
PubChem CID67188470
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Nametert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-8-6-14(7-9-21)20-15-5-4-13(18)10-12(15)11-19/h4-5,10,14,20H,6-9H2,1-3H3
InChIKeyGTJTZGCKYOZRNX-UHFFFAOYSA-N
XLogP4.13
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate
CID 168547859
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
CID 97350219
tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate
CID 59809564
tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate
CID 134340485
tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
CID 143720503
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate
CID 168603549
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate (CID 67188470) is tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(Br)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate?
The InChIKey is GTJTZGCKYOZRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-8-6-14(7-9-21)20-15-5-4-13(18)10-12(15)11-19/h4-5,10,14,20H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate?
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate has a molecular weight of 380.29 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate is sourced from PubChem (CID 67188470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).