1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C22H26N2O4 — CID 156612696

IUPAC1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC(=O)C1=C(C)OC(C)(C(=O)N2CCN(C(=O)C=Cc3ccccc3)CC2)C1
InChIInChI=1S/C22H26N2O4/c1-16(25)19-15-22(3,28-17(19)2)21(27)24-13-11-23(12-14-24)20(26)10-9-18-7-5-4-6-8-18/h4-10H,11-15H2,1-3H3
InChIKeyNOPMQYSORZGQMO-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.41
Rot. Bonds4

About 1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one

1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 156612696) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID156612696
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC(=O)C1=C(C)OC(C)(C(=O)N2CCN(C(=O)C=Cc3ccccc3)CC2)C1
InChIInChI=1S/C22H26N2O4/c1-16(25)19-15-22(3,28-17(19)2)21(27)24-13-11-23(12-14-24)20(26)10-9-18-7-5-4-6-8-18/h4-10H,11-15H2,1-3H3
InChIKeyNOPMQYSORZGQMO-UHFFFAOYSA-N
XLogP2.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate
CID 156612714
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
(E)-1-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 110184452
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059
(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 156612696) is 1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one is CC(=O)C1=C(C)OC(C)(C(=O)N2CCN(C(=O)C=Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is NOPMQYSORZGQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16(25)19-15-22(3,28-17(19)2)21(27)24-13-11-23(12-14-24)20(26)10-9-18-7-5-4-6-8-18/h4-10H,11-15H2,1-3H3.
What are the key properties of 1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 382.46 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 156612696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).