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

C21H40N4O2 — CID 58135809

IUPAC3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate
SMILESCN1CCN(C2CCN(CCC(=O)OCCCN3CCCCC3)CC2)CC1
InChIInChI=1S/C21H40N4O2/c1-22-15-17-25(18-16-22)20-6-12-24(13-7-20)14-8-21(26)27-19-5-11-23-9-3-2-4-10-23/h20H,2-19H2,1H3
InChIKeyWMWUDFJFFPJOEX-UHFFFAOYSA-N
MW380.58 g/mol
LogP1.51
Rot. Bonds8

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

3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate (PubChem CID 58135809) has the molecular formula C21H40N4O2 and a molecular weight of 380.58 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate
PubChem CID58135809
Molecular FormulaC21H40N4O2
Molecular Weight380.58 g/mol
Exact Mass380.32
IUPAC Name3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate
SMILESCN1CCN(C2CCN(CCC(=O)OCCCN3CCCCC3)CC2)CC1
InChIInChI=1S/C21H40N4O2/c1-22-15-17-25(18-16-22)20-6-12-24(13-7-20)14-8-21(26)27-19-5-11-23-9-3-2-4-10-23/h20H,2-19H2,1H3
InChIKeyWMWUDFJFFPJOEX-UHFFFAOYSA-N
XLogP1.51
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 51.51
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 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate?
The IUPAC name of 3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate (CID 58135809) is 3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate.
What is the SMILES notation for 3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate?
The canonical SMILES for 3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate is CN1CCN(C2CCN(CCC(=O)OCCCN3CCCCC3)CC2)CC1.
What is the InChIKey of 3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate?
The InChIKey is WMWUDFJFFPJOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2/c1-22-15-17-25(18-16-22)20-6-12-24(13-7-20)14-8-21(26)27-19-5-11-23-9-3-2-4-10-23/h20H,2-19H2,1H3.
What are the key properties of 3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate?
3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate has a molecular weight of 380.58 g/mol, XLogP of 1.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate is sourced from PubChem (CID 58135809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).