1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one

C25H32N2O2 — CID 43876213

IUPAC1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
SMILESCc1cc(C)c(C)c(OC(C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C25H32N2O2/c1-19-17-20(2)21(3)24(18-19)29-22(4)25(28)27-15-13-26(14-16-27)12-8-11-23-9-6-5-7-10-23/h5-11,17-18,22H,12-16H2,1-4H3/b11-8+
InChIKeyHSXAYZHHAWDFSO-DHZHZOJOSA-N
MW392.54 g/mol
LogP4.24
Rot. Bonds6

About 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one

1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one (PubChem CID 43876213) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
PubChem CID43876213
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
SMILESCc1cc(C)c(C)c(OC(C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C25H32N2O2/c1-19-17-20(2)21(3)24(18-19)29-22(4)25(28)27-15-13-26(14-16-27)12-8-11-23-9-6-5-7-10-23/h5-11,17-18,22H,12-16H2,1-4H3/b11-8+
InChIKeyHSXAYZHHAWDFSO-DHZHZOJOSA-N
XLogP4.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one with MolForge

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Related Compounds

(2R)-1-pyrrolidin-1-yl-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 38004866
2-cyclopropyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 110414400
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide
CID 8621939
2-(2-ethoxyethoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 60546067
(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 92677756
(2R)-2-(3,4-dimethylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 30385872
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
2-amino-3-methyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
CID 6305993
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
CID 109029991
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 6470912

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one?
The IUPAC name of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one (CID 43876213) is 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one is Cc1cc(C)c(C)c(OC(C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one?
The InChIKey is HSXAYZHHAWDFSO-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-19-17-20(2)21(3)24(18-19)29-22(4)25(28)27-15-13-26(14-16-27)12-8-11-23-9-6-5-7-10-23/h5-11,17-18,22H,12-16H2,1-4H3/b11-8+.
What are the key properties of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one?
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one has a molecular weight of 392.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one is sourced from PubChem (CID 43876213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).