tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate

C23H35N3O6 — CID 108916516

IUPACtert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCCOc1ccc(OCC(=O)NCC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H35N3O6/c1-5-30-18-6-8-19(9-7-18)31-16-20(27)24-14-17-10-12-26(13-11-17)21(28)15-25-22(29)32-23(2,3)4/h6-9,17H,5,10-16H2,1-4H3,(H,24,27)(H,25,29)
InChIKeyBSXXNTGZXRYQFP-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.34
Rot. Bonds9

About tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108916516) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID108916516
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Nametert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCCOc1ccc(OCC(=O)NCC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H35N3O6/c1-5-30-18-6-8-19(9-7-18)31-16-20(27)24-14-17-10-12-26(13-11-17)21(28)15-25-22(29)32-23(2,3)4/h6-9,17H,5,10-16H2,1-4H3,(H,24,27)(H,25,29)
InChIKeyBSXXNTGZXRYQFP-UHFFFAOYSA-N
XLogP2.34
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916531
tert-butyl N-[2-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916462
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916612
tert-butyl N-[2-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916630
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916489
tert-butyl N-[2-[4-[(cyclopropanecarbonylamino)methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916482
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564
tert-butyl N-[2-[4-[[(2-cyclopentylideneacetyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916688
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919327
N-[(1-acetylpiperidin-4-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 110736170

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate (CID 108916516) is tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate is CCOc1ccc(OCC(=O)NCC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is BSXXNTGZXRYQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-5-30-18-6-8-19(9-7-18)31-16-20(27)24-14-17-10-12-26(13-11-17)21(28)15-25-22(29)32-23(2,3)4/h6-9,17H,5,10-16H2,1-4H3,(H,24,27)(H,25,29).
What are the key properties of tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).