KSI

1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one

Created:2023-08-14
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count1
Bond Count47
Aromatic Bond Count6
2D diagram of KSI

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Chemical Component Summary

Name1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
Systematic Name (OpenEye OEToolkits)1-[(3~{S})-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone
FormulaC17 H25 Cl N2 O
Molecular Weight308.846
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O
SMILESCACTVS3.385CC(C)C[CH]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O
SMILESOpenEye OEToolkits2.0.7CC(C)CC1CN(CCN1Cc2cccc(c2)Cl)C(=O)C
Canonical SMILESCACTVS3.385 CC(C)C[C@H]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@H]1CN(CCN1Cc2cccc(c2)Cl)C(=O)C
InChIInChI1.06 InChI=1S/C17H25ClN2O/c1-13(2)9-17-12-19(14(3)21)7-8-20(17)11-15-5-4-6-16(18)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m0/s1
InChIKeyInChI1.06 NQWZHKWPOKKPNU-KRWDZBQOSA-N

Related Resource References

Resource NameReference
PubChem 169452750