tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate

C22H33N3O5 — CID 108916531

IUPACtert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
SMILESCc1ccc(OCC(=O)N2CCC(CNC(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H33N3O5/c1-16-5-7-18(8-6-16)29-15-20(27)25-11-9-17(10-12-25)13-23-19(26)14-24-21(28)30-22(2,3)4/h5-8,17H,9-15H2,1-4H3,(H,23,26)(H,24,28)
InChIKeyWMYHWJDMRUFYAC-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.25
Rot. Bonds7

About tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108916531) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
PubChem CID108916531
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nametert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
SMILESCc1ccc(OCC(=O)N2CCC(CNC(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H33N3O5/c1-16-5-7-18(8-6-16)29-15-20(27)25-11-9-17(10-12-25)13-23-19(26)14-24-21(28)30-22(2,3)4/h5-8,17H,9-15H2,1-4H3,(H,23,26)(H,24,28)
InChIKeyWMYHWJDMRUFYAC-UHFFFAOYSA-N
XLogP2.25
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916516
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163
tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916653
tert-butyl N-[2-[[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916401
N-[(1-acetylpiperidin-4-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 110736170
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916489
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108553401
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532850
tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240
tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate
CID 108916663
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate (CID 108916531) is tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate is Cc1ccc(OCC(=O)N2CCC(CNC(=O)CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is WMYHWJDMRUFYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-16-5-7-18(8-6-16)29-15-20(27)25-11-9-17(10-12-25)13-23-19(26)14-24-21(28)30-22(2,3)4/h5-8,17H,9-15H2,1-4H3,(H,23,26)(H,24,28).
What are the key properties of tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 419.52 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).