tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate

C18H23Cl4N3O3 — CID 60512864

IUPACtert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(=O)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)CC1
InChIInChI=1S/C18H23Cl4N3O3/c1-18(2,3)28-17(27)23-10-4-6-25(7-5-10)9-13(26)24-16-14(21)11(19)8-12(20)15(16)22/h8,10H,4-7,9H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyZKNBPHVIANCPPJ-UHFFFAOYSA-N
MW471.21 g/mol
LogP5.23
Rot. Bonds4

About tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate (PubChem CID 60512864) has the molecular formula C18H23Cl4N3O3 and a molecular weight of 471.21 g/mol. Its IUPAC name is tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate
PubChem CID60512864
Molecular FormulaC18H23Cl4N3O3
Molecular Weight471.21 g/mol
Exact Mass469.05
IUPAC Nametert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(=O)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)CC1
InChIInChI=1S/C18H23Cl4N3O3/c1-18(2,3)28-17(27)23-10-4-6-25(7-5-10)9-13(26)24-16-14(21)11(19)8-12(20)15(16)22/h8,10H,4-7,9H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyZKNBPHVIANCPPJ-UHFFFAOYSA-N
XLogP5.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.21
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate
CID 60512994
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide
CID 60510321
tert-butyl N-[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166226334
methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate
CID 90085065
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 60512696
tert-butyl N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736834
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]carbamate
CID 56771223
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate (CID 60512864) is tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC(=O)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)CC1.
What is the InChIKey of tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate?
The InChIKey is ZKNBPHVIANCPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl4N3O3/c1-18(2,3)28-17(27)23-10-4-6-25(7-5-10)9-13(26)24-16-14(21)11(19)8-12(20)15(16)22/h8,10H,4-7,9H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate has a molecular weight of 471.21 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 60512864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).