ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one

C27H53N3O5 — CID 178062995

About ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one

ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one (PubChem CID 178062995) has the molecular formula C27H53N3O5 and a molecular weight of 499.74 g/mol. Its IUPAC name is ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one.

Molecular Properties

• Compound Name: ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one
• PubChem CID: 178062995
• Molecular Formula: C27H53N3O5
• Molecular Weight: 499.74 g/mol
• Exact Mass: 499.40
• IUPAC Name: ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one
• SMILES: CC.CCN1CCN(CC2CCN(C(=O)CCOCCOCCOCCC(=O)C(C)C)CC2)CC1
• InChI: InChI=1S/C25H47N3O5.C2H6/c1-4-26-11-13-27(14-12-26)21-23-5-9-28(10-6-23)25(30)8-16-32-18-20-33-19-17-31-15-7-24(29)22(2)3;1-2/h22-23H,4-21H2,1-3H3;1-2H3
• InChIKey: JRHMQDOGKVEYHD-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 71.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.74
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
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 ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one?

The IUPAC name of ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one (CID 178062995) is ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one.

What is the SMILES notation for ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one?

The canonical SMILES for ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one is CC.CCN1CCN(CC2CCN(C(=O)CCOCCOCCOCCC(=O)C(C)C)CC2)CC1.

What is the InChIKey of ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one?

The InChIKey is JRHMQDOGKVEYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N3O5.C2H6/c1-4-26-11-13-27(14-12-26)21-23-5-9-28(10-6-23)25(30)8-16-32-18-20-33-19-17-31-15-7-24(29)22(2)3;1-2/h22-23H,4-21H2,1-3H3;1-2H3.

What are the key properties of ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one?

ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one has a molecular weight of 499.74 g/mol, XLogP of 2.94, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one is sourced from PubChem (CID 178062995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).