3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate

C20H36N4O3 — CID 58135918

IUPAC3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate
SMILESCN1CCN(C2CCN(CC(=O)OCCCN3CCCCC3=O)CC2)CC1
InChIInChI=1S/C20H36N4O3/c1-21-12-14-23(15-13-21)18-6-10-22(11-7-18)17-20(26)27-16-4-9-24-8-3-2-5-19(24)25/h18H,2-17H2,1H3
InChIKeyQBRMOXUJMOKLOC-UHFFFAOYSA-N
MW380.53 g/mol
LogP0.64
Rot. Bonds7

About 3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate

3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate (PubChem CID 58135918) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate.

Molecular Properties

Compound Name3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate
PubChem CID58135918
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Name3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate
SMILESCN1CCN(C2CCN(CC(=O)OCCCN3CCCCC3=O)CC2)CC1
InChIInChI=1S/C20H36N4O3/c1-21-12-14-23(15-13-21)18-6-10-22(11-7-18)17-20(26)27-16-4-9-24-8-3-2-5-19(24)25/h18H,2-17H2,1H3
InChIKeyQBRMOXUJMOKLOC-UHFFFAOYSA-N
XLogP0.64
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate?
The IUPAC name of 3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate (CID 58135918) is 3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate.
What is the SMILES notation for 3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate?
The canonical SMILES for 3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate is CN1CCN(C2CCN(CC(=O)OCCCN3CCCCC3=O)CC2)CC1.
What is the InChIKey of 3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate?
The InChIKey is QBRMOXUJMOKLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-21-12-14-23(15-13-21)18-6-10-22(11-7-18)17-20(26)27-16-4-9-24-8-3-2-5-19(24)25/h18H,2-17H2,1H3.
What are the key properties of 3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate?
3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate has a molecular weight of 380.53 g/mol, XLogP of 0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopiperidin-1-yl)propyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate is sourced from PubChem (CID 58135918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).