1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione

C21H28N4O3 — CID 108984484

IUPAC1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
SMILESCC(=O)N1CCN(C(=O)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C21H28N4O3/c1-18(26)23-14-16-25(17-15-23)21(28)20(27)24-12-10-22(11-13-24)9-5-8-19-6-3-2-4-7-19/h2-8H,9-17H2,1H3/b8-5+
InChIKeyBULAYDDWFAZHSM-VMPITWQZSA-N
MW384.48 g/mol
LogP0.53
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione

1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 108984484) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID108984484
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
SMILESCC(=O)N1CCN(C(=O)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C21H28N4O3/c1-18(26)23-14-16-25(17-15-23)21(28)20(27)24-12-10-22(11-13-24)9-5-8-19-6-3-2-4-7-19/h2-8H,9-17H2,1H3/b8-5+
InChIKeyBULAYDDWFAZHSM-VMPITWQZSA-N
XLogP0.53
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
N-tert-butyl-2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108986110
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N,N-dipropylacetamide
CID 108986117
N-(2-methylpropyl)-2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108983973
N-(2-ethylphenyl)-2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108986132
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
N-(4-acetamidophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 108990296
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108986160

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione (CID 108984484) is 1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione is CC(=O)N1CCN(C(=O)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is BULAYDDWFAZHSM-VMPITWQZSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-18(26)23-14-16-25(17-15-23)21(28)20(27)24-12-10-22(11-13-24)9-5-8-19-6-3-2-4-7-19/h2-8H,9-17H2,1H3/b8-5+.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione?
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 384.48 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 108984484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).