tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate

C23H42N4O6 — CID 67800592

IUPACtert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CNCCNC(=O)N1CCC(OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H42N4O6/c1-5-31-20(28)16-24-10-11-25-21(29)26-14-8-19(9-15-26)32-17-18-6-12-27(13-7-18)22(30)33-23(2,3)4/h18-19,24H,5-17H2,1-4H3,(H,25,29)
InChIKeyIOAFOFNREJNFSS-UHFFFAOYSA-N
MW470.61 g/mol
LogP1.98
Rot. Bonds9

About tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 67800592) has the molecular formula C23H42N4O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID67800592
Molecular FormulaC23H42N4O6
Molecular Weight470.61 g/mol
Exact Mass470.31
IUPAC Nametert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CNCCNC(=O)N1CCC(OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H42N4O6/c1-5-31-20(28)16-24-10-11-25-21(29)26-14-8-19(9-15-26)32-17-18-6-12-27(13-7-18)22(30)33-23(2,3)4/h18-19,24H,5-17H2,1-4H3,(H,25,29)
InChIKeyIOAFOFNREJNFSS-UHFFFAOYSA-N
XLogP1.98
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate (CID 67800592) is tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate is CCOC(=O)CNCCNC(=O)N1CCC(OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is IOAFOFNREJNFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O6/c1-5-31-20(28)16-24-10-11-25-21(29)26-14-8-19(9-15-26)32-17-18-6-12-27(13-7-18)22(30)33-23(2,3)4/h18-19,24H,5-17H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 470.61 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67800592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).