tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate

C26H32ClN3O2 — CID 121422691

IUPACtert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCc2ccc(Cl)cc2)Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C26H32ClN3O2/c1-26(2,3)32-25(31)29-15-12-24(13-16-29)30(14-11-20-7-9-23(27)10-8-20)19-22-6-4-5-21(17-22)18-28/h4-10,17,24H,11-16,19H2,1-3H3
InChIKeyCUJZQKBFHGKYLI-UHFFFAOYSA-N
MW454.01 g/mol
LogP5.66
Rot. Bonds6

About tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate (PubChem CID 121422691) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate
PubChem CID121422691
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Nametert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCc2ccc(Cl)cc2)Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C26H32ClN3O2/c1-26(2,3)32-25(31)29-15-12-24(13-16-29)30(14-11-20-7-9-23(27)10-8-20)19-22-6-4-5-21(17-22)18-28/h4-10,17,24H,11-16,19H2,1-3H3
InChIKeyCUJZQKBFHGKYLI-UHFFFAOYSA-N
XLogP5.66
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate (CID 121422691) is tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(CCc2ccc(Cl)cc2)Cc2cccc(C#N)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate?
The InChIKey is CUJZQKBFHGKYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-26(2,3)32-25(31)29-15-12-24(13-16-29)30(14-11-20-7-9-23(27)10-8-20)19-22-6-4-5-21(17-22)18-28/h4-10,17,24H,11-16,19H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate has a molecular weight of 454.01 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 121422691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).