tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate

C25H31N3O4 — CID 45280914

IUPACtert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)C1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)28-14-8-12-20(17-28)23(30)27-21-13-7-11-19(15-21)22(29)26-16-18-9-5-4-6-10-18/h4-7,9-11,13,15,20H,8,12,14,16-17H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyQBPISQABEKQOCG-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 45280914) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID45280914
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)C1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)28-14-8-12-20(17-28)23(30)27-21-13-7-11-19(15-21)22(29)26-16-18-9-5-4-6-10-18/h4-7,9-11,13,15,20H,8,12,14,16-17H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyQBPISQABEKQOCG-UHFFFAOYSA-N
XLogP4.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate (CID 45280914) is tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)C1.
What is the InChIKey of tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is QBPISQABEKQOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)28-14-8-12-20(17-28)23(30)27-21-13-7-11-19(15-21)22(29)26-16-18-9-5-4-6-10-18/h4-7,9-11,13,15,20H,8,12,14,16-17H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 45280914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).