(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one

C21H25ClN2O2 — CID 38000480

IUPAC(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
SMILESCC[C@H](Oc1ccccc1C)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O2/c1-3-19(26-20-10-5-4-7-16(20)2)21(25)24-13-11-23(12-14-24)18-9-6-8-17(22)15-18/h4-10,15,19H,3,11-14H2,1-2H3/t19-/m0/s1
InChIKeyVEUVNEQPYRXNGZ-IBGZPJMESA-N
MW372.90 g/mol
LogP4.15
Rot. Bonds5

About (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one

(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one (PubChem CID 38000480) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
PubChem CID38000480
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
SMILESCC[C@H](Oc1ccccc1C)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O2/c1-3-19(26-20-10-5-4-7-16(20)2)21(25)24-13-11-23(12-14-24)18-9-6-8-17(22)15-18/h4-10,15,19H,3,11-14H2,1-2H3/t19-/m0/s1
InChIKeyVEUVNEQPYRXNGZ-IBGZPJMESA-N
XLogP4.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 38016294
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 38010558
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)butan-1-one
CID 92686007
2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 132662906
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
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
CID 4945513
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 43905979
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)butan-1-one
CID 132661393

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one?
The IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one (CID 38000480) is (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one?
The canonical SMILES for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one is CC[C@H](Oc1ccccc1C)C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one?
The InChIKey is VEUVNEQPYRXNGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-3-19(26-20-10-5-4-7-16(20)2)21(25)24-13-11-23(12-14-24)18-9-6-8-17(22)15-18/h4-10,15,19H,3,11-14H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one?
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one has a molecular weight of 372.90 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 38000480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).