tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate

C25H32N2O3 — CID 22179851

IUPACtert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate
SMILESCC(=O)N(Cc1ccccc1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H32N2O3/c1-19(28)27(18-20-8-6-5-7-9-20)23-12-10-21(11-13-23)22-14-16-26(17-15-22)24(29)30-25(2,3)4/h5-13,22H,14-18H2,1-4H3
InChIKeyKZENZFITKXPPLW-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate (PubChem CID 22179851) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate
PubChem CID22179851
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nametert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate
SMILESCC(=O)N(Cc1ccccc1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H32N2O3/c1-19(28)27(18-20-8-6-5-7-9-20)23-12-10-21(11-13-23)22-14-16-26(17-15-22)24(29)30-25(2,3)4/h5-13,22H,14-18H2,1-4H3
InChIKeyKZENZFITKXPPLW-UHFFFAOYSA-N
XLogP5.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate (CID 22179851) is tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate is CC(=O)N(Cc1ccccc1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate?
The InChIKey is KZENZFITKXPPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19(28)27(18-20-8-6-5-7-9-20)23-12-10-21(11-13-23)22-14-16-26(17-15-22)24(29)30-25(2,3)4/h5-13,22H,14-18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22179851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).