1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one

C13H23N3O — CID 139018768

IUPAC1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C13H23N3O/c1-3-13(17)16-6-4-12(5-7-16)15-10-8-14(2)9-11-15/h3,12H,1,4-11H2,2H3
InChIKeyWZCBAONJAXLZKB-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.41
Rot. Bonds2

About 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one

1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 139018768) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID139018768
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C13H23N3O/c1-3-13(17)16-6-4-12(5-7-16)15-10-8-14(2)9-11-15/h3,12H,1,4-11H2,2H3
InChIKeyWZCBAONJAXLZKB-UHFFFAOYSA-N
XLogP0.41
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one (CID 139018768) is 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WZCBAONJAXLZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-13(17)16-6-4-12(5-7-16)15-10-8-14(2)9-11-15/h3,12H,1,4-11H2,2H3.
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one?
1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 237.35 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139018768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).