(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

C21H21FN2O3 — CID 1277017

IUPAC(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H21FN2O3/c22-18-5-1-16(2-6-18)4-8-21(25)24-11-9-23(10-12-24)14-17-3-7-19-20(13-17)27-15-26-19/h1-8,13H,9-12,14-15H2/b8-4+
InChIKeyFJEAUXKPUJICCI-XBXARRHUSA-N
MW368.41 g/mol
LogP2.91
Rot. Bonds4

About (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 1277017) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID1277017
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H21FN2O3/c22-18-5-1-16(2-6-18)4-8-21(25)24-11-9-23(10-12-24)14-17-3-7-19-20(13-17)27-15-26-19/h1-8,13H,9-12,14-15H2/b8-4+
InChIKeyFJEAUXKPUJICCI-XBXARRHUSA-N
XLogP2.91
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 1277017) is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is FJEAUXKPUJICCI-XBXARRHUSA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-18-5-1-16(2-6-18)4-8-21(25)24-11-9-23(10-12-24)14-17-3-7-19-20(13-17)27-15-26-19/h1-8,13H,9-12,14-15H2/b8-4+.
What are the key properties of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 368.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 1277017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).