(2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one

C25H32N2O2 — CID 30385872

IUPAC(2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
SMILESCC[C@@H](Oc1ccc(C)c(C)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H32N2O2/c1-4-24(29-23-13-12-20(2)21(3)19-23)25(28)27-17-15-26(16-18-27)14-8-11-22-9-6-5-7-10-22/h5-13,19,24H,4,14-18H2,1-3H3/b11-8+/t24-/m1/s1
InChIKeyWFYVJLBEWMDBEK-NOENIZQJSA-N
MW392.54 g/mol
LogP4.32
Rot. Bonds7

About (2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one

(2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one (PubChem CID 30385872) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
PubChem CID30385872
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name(2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
SMILESCC[C@@H](Oc1ccc(C)c(C)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H32N2O2/c1-4-24(29-23-13-12-20(2)21(3)19-23)25(28)27-17-15-26(16-18-27)14-8-11-22-9-6-5-7-10-22/h5-13,19,24H,4,14-18H2,1-3H3/b11-8+/t24-/m1/s1
InChIKeyWFYVJLBEWMDBEK-NOENIZQJSA-N
XLogP4.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

(2S)-2-naphthalen-2-yloxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 92676495
2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 6085432
2-amino-3-methyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
CID 6305993
(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one
CID 9181538
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 43876213
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
2-(2-ethoxyethoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 60546067
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)butan-1-one
CID 92686007
2,2-diphenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2838766
4-methyl-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]benzamide
CID 42704022
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 21472286
2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 132763457

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one (CID 30385872) is (2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one is CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of (2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one?
The InChIKey is WFYVJLBEWMDBEK-NOENIZQJSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-4-24(29-23-13-12-20(2)21(3)19-23)25(28)27-17-15-26(16-18-27)14-8-11-22-9-6-5-7-10-22/h5-13,19,24H,4,14-18H2,1-3H3/b11-8+/t24-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one?
(2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one has a molecular weight of 392.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 30385872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).