tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate

C23H26BrN3O3 — CID 59809564

IUPACtert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(C#N)cc2Oc2ccccc2Br)CC1
InChIInChI=1S/C23H26BrN3O3/c1-23(2,3)30-22(28)27-12-10-17(11-13-27)26-19-9-8-16(15-25)14-21(19)29-20-7-5-4-6-18(20)24/h4-9,14,17,26H,10-13H2,1-3H3
InChIKeyZVOGBERBVSMWGD-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.92
Rot. Bonds4

About tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate

tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate (PubChem CID 59809564) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate
PubChem CID59809564
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Nametert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(C#N)cc2Oc2ccccc2Br)CC1
InChIInChI=1S/C23H26BrN3O3/c1-23(2,3)30-22(28)27-12-10-17(11-13-27)26-19-9-8-16(15-25)14-21(19)29-20-7-5-4-6-18(20)24/h4-9,14,17,26H,10-13H2,1-3H3
InChIKeyZVOGBERBVSMWGD-UHFFFAOYSA-N
XLogP5.92
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
CID 143720503
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate (CID 59809564) is tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(C#N)cc2Oc2ccccc2Br)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate?
The InChIKey is ZVOGBERBVSMWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-23(2,3)30-22(28)27-12-10-17(11-13-27)26-19-9-8-16(15-25)14-21(19)29-20-7-5-4-6-18(20)24/h4-9,14,17,26H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate?
tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate has a molecular weight of 472.38 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate is sourced from PubChem (CID 59809564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).