(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one

C22H27N2O2+ — CID 7372101

IUPAC(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H26N2O2/c1-19(26-21-12-6-3-7-13-21)22(25)24-17-15-23(16-18-24)14-8-11-20-9-4-2-5-10-20/h2-13,19H,14-18H2,1H3/p+1/b11-8+/t19-/m0/s1
InChIKeyLBZQXUFVWUWGQC-BLRBJFNZSA-O
MW351.47 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one

(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one (PubChem CID 7372101) has the molecular formula C22H27N2O2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is (2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one
PubChem CID7372101
Molecular FormulaC22H27N2O2+
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H26N2O2/c1-19(26-21-12-6-3-7-13-21)22(25)24-17-15-23(16-18-24)14-8-11-20-9-4-2-5-10-20/h2-13,19H,14-18H2,1H3/p+1/b11-8+/t19-/m0/s1
InChIKeyLBZQXUFVWUWGQC-BLRBJFNZSA-O
XLogP1.89
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one
CID 9181538
2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one
CID 108568868
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one
CID 9173154
(2R)-1-(4-methylpiperidin-1-yl)-2-phenoxypropan-1-one
CID 670229
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 9462479
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 6085432
N-cyclohexyl-4-(3-phenylprop-2-enyl)piperazin-4-ium-1-carboxamide
CID 3564830
3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 4744598
(1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 7248366
2-(4-hydroxyphenoxy)-1-[4-(2-phenoxyacetyl)piperazin-1-yl]propan-1-one
CID 108534685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one?
The IUPAC name of (2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one (CID 7372101) is (2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one is C[C@H](Oc1ccccc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of (2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one?
The InChIKey is LBZQXUFVWUWGQC-BLRBJFNZSA-O. The full InChI is InChI=1S/C22H26N2O2/c1-19(26-21-12-6-3-7-13-21)22(25)24-17-15-23(16-18-24)14-8-11-20-9-4-2-5-10-20/h2-13,19H,14-18H2,1H3/p+1/b11-8+/t19-/m0/s1.
What are the key properties of (2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one?
(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one has a molecular weight of 351.47 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one is sourced from PubChem (CID 7372101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).