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

C24H31N2O2+ — CID 9181538

IUPAC(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one
SMILESCC[C@H](Oc1ccc(C)cc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H30N2O2/c1-3-23(28-22-13-11-20(2)12-14-22)24(27)26-18-16-25(17-19-26)15-7-10-21-8-5-4-6-9-21/h4-14,23H,3,15-19H2,1-2H3/p+1/b10-7+/t23-/m0/s1
InChIKeyHILNTLMMVZYSCN-KXOMFBTKSA-O
MW379.52 g/mol
LogP2.59
Rot. Bonds7

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

(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one (PubChem CID 9181538) has the molecular formula C24H31N2O2+ and a molecular weight of 379.52 g/mol. Its IUPAC name is (2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one
PubChem CID9181538
Molecular FormulaC24H31N2O2+
Molecular Weight379.52 g/mol
Exact Mass379.24
IUPAC Name(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one
SMILESCC[C@H](Oc1ccc(C)cc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H30N2O2/c1-3-23(28-22-13-11-20(2)12-14-22)24(27)26-18-16-25(17-19-26)15-7-10-21-8-5-4-6-9-21/h4-14,23H,3,15-19H2,1-2H3/p+1/b10-7+/t23-/m0/s1
InChIKeyHILNTLMMVZYSCN-KXOMFBTKSA-O
XLogP2.59
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 9180724
(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one
CID 7372101
2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 6085432
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
(2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 30385872
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
(2S)-2-naphthalen-2-yloxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 92676495
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 21472286
(2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one
CID 9172627
(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one
CID 9238943
3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 4744598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one?
The IUPAC name of (2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one (CID 9181538) is (2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one is CC[C@H](Oc1ccc(C)cc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one?
The InChIKey is HILNTLMMVZYSCN-KXOMFBTKSA-O. The full InChI is InChI=1S/C24H30N2O2/c1-3-23(28-22-13-11-20(2)12-14-22)24(27)26-18-16-25(17-19-26)15-7-10-21-8-5-4-6-9-21/h4-14,23H,3,15-19H2,1-2H3/p+1/b10-7+/t23-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one?
(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one has a molecular weight of 379.52 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one is sourced from PubChem (CID 9181538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).