tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate

C17H22ClN3O2 — CID 103750129

IUPACtert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(C#N)ccc2Cl)CC1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-8-6-13(7-9-21)20-15-10-12(11-19)4-5-14(15)18/h4-5,10,13,20H,6-9H2,1-3H3
InChIKeyAMDQWWVMZVROFE-UHFFFAOYSA-N
MW335.84 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate

tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate (PubChem CID 103750129) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
PubChem CID103750129
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Nametert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(C#N)ccc2Cl)CC1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-8-6-13(7-9-21)20-15-10-12(11-19)4-5-14(15)18/h4-5,10,13,20H,6-9H2,1-3H3
InChIKeyAMDQWWVMZVROFE-UHFFFAOYSA-N
XLogP4.02
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
CID 143720503
tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate
CID 59809564
tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate
CID 103759680
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate (CID 103750129) is tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(C#N)ccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate?
The InChIKey is AMDQWWVMZVROFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-8-6-13(7-9-21)20-15-10-12(11-19)4-5-14(15)18/h4-5,10,13,20H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate?
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate has a molecular weight of 335.84 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate is sourced from PubChem (CID 103750129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).