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

C20H38N4O2 — CID 58136099

IUPAC3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate
SMILESCN1CCN(C2CCN(CC(=O)OCCCN3CCCCC3)CC2)CC1
InChIInChI=1S/C20H38N4O2/c1-21-13-15-24(16-14-21)19-6-11-23(12-7-19)18-20(25)26-17-5-10-22-8-3-2-4-9-22/h19H,2-18H2,1H3
InChIKeyOQQJFJOWKHJRCK-UHFFFAOYSA-N
MW366.55 g/mol
LogP1.12
Rot. Bonds7

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

3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate (PubChem CID 58136099) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate
PubChem CID58136099
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC Name3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate
SMILESCN1CCN(C2CCN(CC(=O)OCCCN3CCCCC3)CC2)CC1
InChIInChI=1S/C20H38N4O2/c1-21-13-15-24(16-14-21)19-6-11-23(12-7-19)18-20(25)26-17-5-10-22-8-3-2-4-9-22/h19H,2-18H2,1H3
InChIKeyOQQJFJOWKHJRCK-UHFFFAOYSA-N
XLogP1.12
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 51.12
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-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate?
The IUPAC name of 3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate (CID 58136099) is 3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate.
What is the SMILES notation for 3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate?
The canonical SMILES for 3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate is CN1CCN(C2CCN(CC(=O)OCCCN3CCCCC3)CC2)CC1.
What is the InChIKey of 3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate?
The InChIKey is OQQJFJOWKHJRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2/c1-21-13-15-24(16-14-21)19-6-11-23(12-7-19)18-20(25)26-17-5-10-22-8-3-2-4-9-22/h19H,2-18H2,1H3.
What are the key properties of 3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate?
3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate has a molecular weight of 366.55 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate is sourced from PubChem (CID 58136099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).