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

C20H22N2O3 — CID 87394804

IUPAC(E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2O3/c23-18-8-6-16(14-19(18)24)7-9-20(25)22-12-10-21(11-13-22)15-17-4-2-1-3-5-17/h1-9,14,23-24H,10-13,15H2/b9-7+
InChIKeyNEPJRBFAAPPRFE-VQHVLOKHSA-N
MW338.41 g/mol
LogP2.46
Rot. Bonds4

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

(E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 87394804) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID87394804
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2O3/c23-18-8-6-16(14-19(18)24)7-9-20(25)22-12-10-21(11-13-22)15-17-4-2-1-3-5-17/h1-9,14,23-24H,10-13,15H2/b9-7+
InChIKeyNEPJRBFAAPPRFE-VQHVLOKHSA-N
XLogP2.46
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (CID 87394804) is (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is NEPJRBFAAPPRFE-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-18-8-6-16(14-19(18)24)7-9-20(25)22-12-10-21(11-13-22)15-17-4-2-1-3-5-17/h1-9,14,23-24H,10-13,15H2/b9-7+.
What are the key properties of (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
(E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 338.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 87394804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).