tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane

C29H64N4O4 — CID 176579708

About tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane

tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane (PubChem CID 176579708) has the molecular formula C29H64N4O4 and a molecular weight of 532.86 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane.

Molecular Properties

• Compound Name: tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane
• PubChem CID: 176579708
• Molecular Formula: C29H64N4O4
• Molecular Weight: 532.86 g/mol
• Exact Mass: 532.49
• IUPAC Name: tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane
• SMILES: C.CC.CCC.CCN(CCC(C)OC1CCN(CC=O)CC1)C(=O)OC(C)(C)C.CN1CCNCC1
• InChI: InChI=1S/C18H34N2O4.C5H12N2.C3H8.C2H6.CH4/c1-6-20(17(22)24-18(3,4)5)12-7-15(2)23-16-8-10-19(11-9-16)13-14-21;1-7-4-2-6-3-5-7;1-3-2;1-2;/h14-16H,6-13H2,1-5H3;6H,2-5H2,1H3;3H2,1-2H3;1-2H3;1H4
• InChIKey: VHZRIHIOCWDJJH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.86
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane?

The IUPAC name of tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane (CID 176579708) is tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane.

What is the SMILES notation for tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane?

The canonical SMILES for tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane is C.CC.CCC.CCN(CCC(C)OC1CCN(CC=O)CC1)C(=O)OC(C)(C)C.CN1CCNCC1.

What is the InChIKey of tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane?

The InChIKey is VHZRIHIOCWDJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O4.C5H12N2.C3H8.C2H6.CH4/c1-6-20(17(22)24-18(3,4)5)12-7-15(2)23-16-8-10-19(11-9-16)13-14-21;1-7-4-2-6-3-5-7;1-3-2;1-2;/h14-16H,6-13H2,1-5H3;6H,2-5H2,1H3;3H2,1-2H3;1-2H3;1H4.

What are the key properties of tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane?

tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane has a molecular weight of 532.86 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethyl-N-[3-[1-(2-oxoethyl)piperidin-4-yl]oxybutyl]carbamate;ethane;methane;1-methylpiperazine;propane is sourced from PubChem (CID 176579708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).