tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate

C23H35N3O6 — CID 108556444

IUPACtert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCOc1ccc(CCC(=O)NC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C23H35N3O6/c1-23(2,3)32-22(29)24-15-21(28)26-12-10-17(11-13-26)25-20(27)9-7-16-6-8-18(30-4)19(14-16)31-5/h6,8,14,17H,7,9-13,15H2,1-5H3,(H,24,29)(H,25,27)
InChIKeyXWALHSYRABIWNL-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.27
Rot. Bonds8

About tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108556444) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID108556444
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Nametert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCOc1ccc(CCC(=O)NC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C23H35N3O6/c1-23(2,3)32-22(29)24-15-21(28)26-12-10-17(11-13-26)25-20(27)9-7-16-6-8-18(30-4)19(14-16)31-5/h6,8,14,17H,7,9-13,15H2,1-5H3,(H,24,29)(H,25,27)
InChIKeyXWALHSYRABIWNL-UHFFFAOYSA-N
XLogP2.27
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-acetylpiperidin-4-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 51203874
N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 108556445
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-3-methylbutanamide
CID 108549572
tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916782
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-phenylacetamide
CID 108551307
tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916790
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide
CID 108554742
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108556545
tert-butyl N-[3-[4-[3-(2-methoxyphenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919699
tert-butyl N-[2-[4-[[2-(3-methylphenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916770
tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919706
N-(4-aminocyclohexyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 119478687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate (CID 108556444) is tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate is COc1ccc(CCC(=O)NC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1OC.
What is the InChIKey of tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is XWALHSYRABIWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-23(2,3)32-22(29)24-15-21(28)26-12-10-17(11-13-26)25-20(27)9-7-16-6-8-18(30-4)19(14-16)31-5/h6,8,14,17H,7,9-13,15H2,1-5H3,(H,24,29)(H,25,27).
What are the key properties of tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 2.27, 8 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-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108556444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).