(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one

C22H28N2O2 — CID 99132960

IUPAC(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
SMILESCCc1ccc(O[C@H](CC)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O2/c1-3-18-10-12-20(13-11-18)26-21(4-2)22(25)24-16-14-23(15-17-24)19-8-6-5-7-9-19/h5-13,21H,3-4,14-17H2,1-2H3/t21-/m1/s1
InChIKeyOCVMEUHQTVUGOZ-OAQYLSRUSA-N
MW352.48 g/mol
LogP3.76
Rot. Bonds6

About (2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one

(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one (PubChem CID 99132960) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
PubChem CID99132960
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
SMILESCCc1ccc(O[C@H](CC)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O2/c1-3-18-10-12-20(13-11-18)26-21(4-2)22(25)24-16-14-23(15-17-24)19-8-6-5-7-9-19/h5-13,21H,3-4,14-17H2,1-2H3/t21-/m1/s1
InChIKeyOCVMEUHQTVUGOZ-OAQYLSRUSA-N
XLogP3.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
1-(4-benzylpiperazin-1-yl)-2-(4-ethylphenoxy)butan-1-one
CID 132654804
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 132663670
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 30388193
methyl 1-[2-(4-ethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 132651627
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 21472286
(2R)-1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 30390452
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)butan-1-one
CID 92686007
(2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 94027693

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one (CID 99132960) is (2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one is CCc1ccc(O[C@H](CC)C(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of (2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The InChIKey is OCVMEUHQTVUGOZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-3-18-10-12-20(13-11-18)26-21(4-2)22(25)24-16-14-23(15-17-24)19-8-6-5-7-9-19/h5-13,21H,3-4,14-17H2,1-2H3/t21-/m1/s1.
What are the key properties of (2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 99132960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).