2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone

C16H23ClN2O — CID 2050903

IUPAC2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
SMILESCc1ccc([C@H](C)N2CCN(C(=O)CCl)CC2)cc1C
InChIInChI=1S/C16H23ClN2O/c1-12-4-5-15(10-13(12)2)14(3)18-6-8-19(9-7-18)16(20)11-17/h4-5,10,14H,6-9,11H2,1-3H3/t14-/m0/s1
InChIKeyXQUSKWACQGKQHN-AWEZNQCLSA-N
MW294.83 g/mol
LogP2.75
Rot. Bonds3

About 2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone

2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone (PubChem CID 2050903) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
PubChem CID2050903
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
SMILESCc1ccc([C@H](C)N2CCN(C(=O)CCl)CC2)cc1C
InChIInChI=1S/C16H23ClN2O/c1-12-4-5-15(10-13(12)2)14(3)18-6-8-19(9-7-18)16(20)11-17/h4-5,10,14H,6-9,11H2,1-3H3/t14-/m0/s1
InChIKeyXQUSKWACQGKQHN-AWEZNQCLSA-N
XLogP2.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757466
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
2-chloro-1-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2051192
2-chloro-1-[4-[1-(2,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757465
1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 120704753
1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine
CID 3226741
3-[1-(3,4-dimethylphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 115710053
1-[4-[1-(4-methylphenyl)ethyl]piperazin-1-yl]ethanone
CID 155201573
5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 2051143
2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 154704360
1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119894437
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone (CID 2050903) is 2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone is Cc1ccc([C@H](C)N2CCN(C(=O)CCl)CC2)cc1C.
What is the InChIKey of 2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is XQUSKWACQGKQHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-12-4-5-15(10-13(12)2)14(3)18-6-8-19(9-7-18)16(20)11-17/h4-5,10,14H,6-9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 294.83 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2050903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).