(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one

C23H30N2O2 — CID 93487021

IUPAC(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one
SMILESCCc1ccccc1O[C@@H](C)C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H30N2O2/c1-5-20-10-6-7-12-22(20)27-19(4)23(26)25-15-13-24(14-16-25)21-11-8-9-17(2)18(21)3/h6-12,19H,5,13-16H2,1-4H3/t19-/m0/s1
InChIKeyYKCBNYDEWVDCRW-IBGZPJMESA-N
MW366.51 g/mol
LogP3.98
Rot. Bonds5

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

(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one (PubChem CID 93487021) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one
PubChem CID93487021
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one
SMILESCCc1ccccc1O[C@@H](C)C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H30N2O2/c1-5-20-10-6-7-12-22(20)27-19(4)23(26)25-15-13-24(14-16-25)21-11-8-9-17(2)18(21)3/h6-12,19H,5,13-16H2,1-4H3/t19-/m0/s1
InChIKeyYKCBNYDEWVDCRW-IBGZPJMESA-N
XLogP3.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
(2R)-2-(2-ethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93487258
4-(2,3-dimethylphenyl)-N-[(2-ethylphenoxy)methyl]piperazine-1-carboxamide;hydrochloride
CID 108893447
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 40696529
(2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 92646949
3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62728459
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one?
The IUPAC name of (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one (CID 93487021) is (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one is CCc1ccccc1O[C@@H](C)C(=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one?
The InChIKey is YKCBNYDEWVDCRW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N2O2/c1-5-20-10-6-7-12-22(20)27-19(4)23(26)25-15-13-24(14-16-25)21-11-8-9-17(2)18(21)3/h6-12,19H,5,13-16H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one?
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one has a molecular weight of 366.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one is sourced from PubChem (CID 93487021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).