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

C22H31N3O2 — CID 108942741

IUPAC1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
SMILESCC1CCN(C(=O)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C22H31N3O2/c1-19-9-12-24(13-10-19)21(26)18-22(27)25-16-14-23(15-17-25)11-5-8-20-6-3-2-4-7-20/h2-8,19H,9-18H2,1H3/b8-5+
InChIKeyUNBZIFZHBVUVDS-VMPITWQZSA-N
MW369.51 g/mol
LogP2.49
Rot. Bonds5

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

1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione (PubChem CID 108942741) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
PubChem CID108942741
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
SMILESCC1CCN(C(=O)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C22H31N3O2/c1-19-9-12-24(13-10-19)21(26)18-22(27)25-16-14-23(15-17-25)11-5-8-20-6-3-2-4-7-20/h2-8,19H,9-18H2,1H3/b8-5+
InChIKeyUNBZIFZHBVUVDS-VMPITWQZSA-N
XLogP2.49
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
N-cyclopentyl-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 108942180
1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942723
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
(1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 91168088
3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 3132194
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
2-cyclopropyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 110414400
N-(2-ethylphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 108950759

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione (CID 108942741) is 1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione is CC1CCN(C(=O)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione?
The InChIKey is UNBZIFZHBVUVDS-VMPITWQZSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-19-9-12-24(13-10-19)21(26)18-22(27)25-16-14-23(15-17-25)11-5-8-20-6-3-2-4-7-20/h2-8,19H,9-18H2,1H3/b8-5+.
What are the key properties of 1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione?
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione has a molecular weight of 369.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione is sourced from PubChem (CID 108942741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).