tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate

C25H31N3O4 — CID 69100254

IUPACtert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)27-21-11-9-20(10-12-21)26-22(29)23(30)28-15-13-19(14-16-28)17-18-7-5-4-6-8-18/h4-12,19H,13-17H2,1-3H3,(H,26,29)(H,27,31)
InChIKeyLCXVKHFZPUMEDI-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate

tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate (PubChem CID 69100254) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate
PubChem CID69100254
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)27-21-11-9-20(10-12-21)26-22(29)23(30)28-15-13-19(14-16-28)17-18-7-5-4-6-8-18/h4-12,19H,13-17H2,1-3H3,(H,26,29)(H,27,31)
InChIKeyLCXVKHFZPUMEDI-UHFFFAOYSA-N
XLogP4.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-(4-tert-butylphenyl)-2-oxoacetamide
CID 108507060
N-[4-(benzylamino)phenyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
CID 69100099
tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate
CID 69099965
N-(4-anilinophenyl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
CID 108507023
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]carbamate
CID 113044889
2-(4-benzylpiperidin-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902552
tert-butyl 4-[[4-(methylcarbamoylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989028
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
N-(4-tert-butylphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
CID 110901737
4-benzyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 108867010

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate (CID 69100254) is tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=O)C(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate?
The InChIKey is LCXVKHFZPUMEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)27-21-11-9-20(10-12-21)26-22(29)23(30)28-15-13-19(14-16-28)17-18-7-5-4-6-8-18/h4-12,19H,13-17H2,1-3H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate?
tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate has a molecular weight of 437.54 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate is sourced from PubChem (CID 69100254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).