2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one

C20H30N4O — CID 67505224

IUPAC2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one
SMILESC=CCC(C)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCNCC1
InChIInChI=1S/C20H30N4O/c1-3-8-20(2,24-15-11-22-12-16-24)19(25)17-4-6-18(7-5-17)23-13-9-21-10-14-23/h3-7,21-22H,1,8-16H2,2H3
InChIKeyKLMAAJQUWMUSSV-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.52
Rot. Bonds6

About 2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one

2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one (PubChem CID 67505224) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one.

Molecular Properties

Compound Name2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one
PubChem CID67505224
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one
SMILESC=CCC(C)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCNCC1
InChIInChI=1S/C20H30N4O/c1-3-8-20(2,24-15-11-22-12-16-24)19(25)17-4-6-18(7-5-17)23-13-9-21-10-14-23/h3-7,21-22H,1,8-16H2,2H3
InChIKeyKLMAAJQUWMUSSV-UHFFFAOYSA-N
XLogP1.52
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one?
The IUPAC name of 2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one (CID 67505224) is 2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one.
What is the SMILES notation for 2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one?
The canonical SMILES for 2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one is C=CCC(C)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCNCC1.
What is the InChIKey of 2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one?
The InChIKey is KLMAAJQUWMUSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-3-8-20(2,24-15-11-22-12-16-24)19(25)17-4-6-18(7-5-17)23-13-9-21-10-14-23/h3-7,21-22H,1,8-16H2,2H3.
What are the key properties of 2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one?
2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one has a molecular weight of 342.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one is sourced from PubChem (CID 67505224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).