3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one

C15H22N2O — CID 82705117

IUPAC3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCNC[C@@H]2C)cc1
InChIInChI=1S/C15H22N2O/c1-12-3-5-14(6-4-12)7-8-15(18)17-10-9-16-11-13(17)2/h3-6,13,16H,7-11H2,1-2H3/t13-/m0/s1
InChIKeyMOJRYQKHVCNLRG-ZDUSSCGKSA-N
MW246.35 g/mol
LogP1.75
Rot. Bonds3

About 3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one

3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 82705117) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
PubChem CID82705117
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCNC[C@@H]2C)cc1
InChIInChI=1S/C15H22N2O/c1-12-3-5-14(6-4-12)7-8-15(18)17-10-9-16-11-13(17)2/h3-6,13,16H,7-11H2,1-2H3/t13-/m0/s1
InChIKeyMOJRYQKHVCNLRG-ZDUSSCGKSA-N
XLogP1.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one (CID 82705117) is 3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCNC[C@@H]2C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is MOJRYQKHVCNLRG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-3-5-14(6-4-12)7-8-15(18)17-10-9-16-11-13(17)2/h3-6,13,16H,7-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 246.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 82705117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).