(E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one

C19H22N2O2 — CID 896533

IUPAC(E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)o1
InChIInChI=1S/C19H22N2O2/c1-16-7-8-18(23-16)9-10-19(22)21-13-11-20(12-14-21)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3/b10-9+
InChIKeyXTXQAZVVMQPQRJ-MDZDMXLPSA-N
MW310.40 g/mol
LogP2.95
Rot. Bonds4

About (E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one

(E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 896533) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID896533
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)o1
InChIInChI=1S/C19H22N2O2/c1-16-7-8-18(23-16)9-10-19(22)21-13-11-20(12-14-21)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3/b10-9+
InChIKeyXTXQAZVVMQPQRJ-MDZDMXLPSA-N
XLogP2.95
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.95
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 (E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 896533) is (E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)o1.
What is the InChIKey of (E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is XTXQAZVVMQPQRJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-16-7-8-18(23-16)9-10-19(22)21-13-11-20(12-14-21)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3/b10-9+.
What are the key properties of (E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylpiperazin-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 896533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).