(3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one

C18H20N2O — CID 95813127

IUPAC(3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one
SMILESCN1CCN[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C18H20N2O/c1-20-12-11-19-17(18(20)21)13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,17,19H,11-13H2,1H3/t17-/m0/s1
InChIKeyGCHXDZDUUJNPHF-KRWDZBQOSA-N
MW280.37 g/mol
LogP2.33
Rot. Bonds3

About (3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one

(3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one (PubChem CID 95813127) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is (3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one
PubChem CID95813127
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name(3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one
SMILESCN1CCN[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C18H20N2O/c1-20-12-11-19-17(18(20)21)13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,17,19H,11-13H2,1H3/t17-/m0/s1
InChIKeyGCHXDZDUUJNPHF-KRWDZBQOSA-N
XLogP2.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one (CID 95813127) is (3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one is CN1CCN[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of (3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one?
The InChIKey is GCHXDZDUUJNPHF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O/c1-20-12-11-19-17(18(20)21)13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,17,19H,11-13H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one?
(3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one has a molecular weight of 280.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-[(4-phenylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95813127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).