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

C23H28N2O4 — CID 1321510

IUPAC(E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O4/c1-27-20-15-19(16-21(28-2)23(20)29-3)9-10-22(26)25-13-11-24(12-14-25)17-18-7-5-4-6-8-18/h4-10,15-16H,11-14,17H2,1-3H3/b10-9+
InChIKeyLTTDYQRCBHONAW-MDZDMXLPSA-N
MW396.49 g/mol
LogP3.07
Rot. Bonds7

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

(E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 1321510) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID1321510
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O4/c1-27-20-15-19(16-21(28-2)23(20)29-3)9-10-22(26)25-13-11-24(12-14-25)17-18-7-5-4-6-8-18/h4-10,15-16H,11-14,17H2,1-3H3/b10-9+
InChIKeyLTTDYQRCBHONAW-MDZDMXLPSA-N
XLogP3.07
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 1321510) is (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is LTTDYQRCBHONAW-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-27-20-15-19(16-21(28-2)23(20)29-3)9-10-22(26)25-13-11-24(12-14-25)17-18-7-5-4-6-8-18/h4-10,15-16H,11-14,17H2,1-3H3/b10-9+.
What are the key properties of (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 396.49 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 1321510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).