3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one

C22H44N4O3 — CID 176579422

About 3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one

3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one (PubChem CID 176579422) has the molecular formula C22H44N4O3 and a molecular weight of 412.62 g/mol. Its IUPAC name is 3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one.

Molecular Properties

• Compound Name: 3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one
• PubChem CID: 176579422
• Molecular Formula: C22H44N4O3
• Molecular Weight: 412.62 g/mol
• Exact Mass: 412.34
• IUPAC Name: 3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one
• SMILES: CNCCOCCOCCN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1
• InChI: InChI=1S/C22H44N4O3/c1-20(2)22(27)19-26-11-9-25(10-12-26)18-21-4-7-24(8-5-21)13-15-29-17-16-28-14-6-23-3/h20-21,23H,4-19H2,1-3H3
• InChIKey: LCVWFBNNOKXEEO-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.62
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one?

The IUPAC name of 3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one (CID 176579422) is 3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one.

What is the SMILES notation for 3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one?

The canonical SMILES for 3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one is CNCCOCCOCCN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1.

What is the InChIKey of 3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one?

The InChIKey is LCVWFBNNOKXEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O3/c1-20(2)22(27)19-26-11-9-25(10-12-26)18-21-4-7-24(8-5-21)13-15-29-17-16-28-14-6-23-3/h20-21,23H,4-19H2,1-3H3.

What are the key properties of 3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one?

3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one has a molecular weight of 412.62 g/mol, XLogP of 0.79, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[4-[[1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one is sourced from PubChem (CID 176579422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).