(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one

C23H30N2O3 — CID 40696529

IUPAC(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
SMILESCC[C@H](Oc1ccccc1OC)C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H30N2O3/c1-5-20(28-22-12-7-6-11-21(22)27-4)23(26)25-15-13-24(14-16-25)19-10-8-9-17(2)18(19)3/h6-12,20H,5,13-16H2,1-4H3/t20-/m0/s1
InChIKeyHGZFYYKGVBMASC-FQEVSTJZSA-N
MW382.50 g/mol
LogP3.82
Rot. Bonds6

About (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one

(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one (PubChem CID 40696529) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
PubChem CID40696529
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
SMILESCC[C@H](Oc1ccccc1OC)C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H30N2O3/c1-5-20(28-22-12-7-6-11-21(22)27-4)23(26)25-15-13-24(14-16-25)19-10-8-9-17(2)18(19)3/h6-12,20H,5,13-16H2,1-4H3/t20-/m0/s1
InChIKeyHGZFYYKGVBMASC-FQEVSTJZSA-N
XLogP3.82
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108530720
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenoxy)butan-1-one
CID 28633499
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 28551833
2-(3,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 132657409
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenoxy)butan-1-one
CID 9173128
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one
CID 93487021
(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 99131307
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
CID 92685129
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 38000480

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one?
The IUPAC name of (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one (CID 40696529) is (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one.
What is the SMILES notation for (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one?
The canonical SMILES for (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one is CC[C@H](Oc1ccccc1OC)C(=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one?
The InChIKey is HGZFYYKGVBMASC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-5-20(28-22-12-7-6-11-21(22)27-4)23(26)25-15-13-24(14-16-25)19-10-8-9-17(2)18(19)3/h6-12,20H,5,13-16H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one?
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one has a molecular weight of 382.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one is sourced from PubChem (CID 40696529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).