(2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

C22H28N2O3 — CID 92646949

IUPAC(2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCCc1ccccc1O[C@@H](C)C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H28N2O3/c1-4-18-7-5-6-8-21(18)27-17(2)22(25)24-15-13-23(14-16-24)19-9-11-20(26-3)12-10-19/h5-12,17H,4,13-16H2,1-3H3/t17-/m0/s1
InChIKeyFEWBKLYICDPKSP-KRWDZBQOSA-N
MW368.48 g/mol
LogP3.37
Rot. Bonds6

About (2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

(2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 92646949) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID92646949
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCCc1ccccc1O[C@@H](C)C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H28N2O3/c1-4-18-7-5-6-8-21(18)27-17(2)22(25)24-15-13-23(14-16-24)19-9-11-20(26-3)12-10-19/h5-12,17H,4,13-16H2,1-3H3/t17-/m0/s1
InChIKeyFEWBKLYICDPKSP-KRWDZBQOSA-N
XLogP3.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-ethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93487258
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 4039169
(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 7428494
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one
CID 93487021
2-(3,5-dimethoxyphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17395855
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814
(2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 94027693
3-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110298802
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylpentan-1-one
CID 55334269
1-[2-(2-ethylphenoxy)propanoyl]piperidine-4-carboxamide
CID 43886059
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 55918183
(2S)-2-(4-methoxyphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 41479279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 92646949) is (2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is CCc1ccccc1O[C@@H](C)C(=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of (2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is FEWBKLYICDPKSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-18-7-5-6-8-21(18)27-17(2)22(25)24-15-13-23(14-16-24)19-9-11-20(26-3)12-10-19/h5-12,17H,4,13-16H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
(2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 92646949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).