tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate

C26H33N3O4 — CID 42628432

IUPACtert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)c1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)33-25(32)29-16-8-11-21(18-29)23(30)27-22-14-12-20(13-15-22)24(31)28(4)17-19-9-6-5-7-10-19/h5-7,9-10,12-15,21H,8,11,16-18H2,1-4H3,(H,27,30)
InChIKeySWIAKFKHBUVIGX-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 42628432) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID42628432
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nametert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)c1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)33-25(32)29-16-8-11-21(18-29)23(30)27-22-14-12-20(13-15-22)24(31)28(4)17-19-9-6-5-7-10-19/h5-7,9-10,12-15,21H,8,11,16-18H2,1-4H3,(H,27,30)
InChIKeySWIAKFKHBUVIGX-UHFFFAOYSA-N
XLogP4.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 42628432) is tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate is CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is SWIAKFKHBUVIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-26(2,3)33-25(32)29-16-8-11-21(18-29)23(30)27-22-14-12-20(13-15-22)24(31)28(4)17-19-9-6-5-7-10-19/h5-7,9-10,12-15,21H,8,11,16-18H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 42628432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).