(3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one

C18H20N2O — CID 135364713

IUPAC(3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one
SMILESCc1ccccc1C[C@@H]1N[C@H](c2ccccc2)CNC1=O
InChIInChI=1S/C18H20N2O/c1-13-7-5-6-10-15(13)11-16-18(21)19-12-17(20-16)14-8-3-2-4-9-14/h2-10,16-17,20H,11-12H2,1H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyPKGZPRVDCCFPOT-IRXDYDNUSA-N
MW280.37 g/mol
LogP2.37
Rot. Bonds3

About (3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one

(3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one (PubChem CID 135364713) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is (3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one
PubChem CID135364713
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name(3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one
SMILESCc1ccccc1C[C@@H]1N[C@H](c2ccccc2)CNC1=O
InChIInChI=1S/C18H20N2O/c1-13-7-5-6-10-15(13)11-16-18(21)19-12-17(20-16)14-8-3-2-4-9-14/h2-10,16-17,20H,11-12H2,1H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyPKGZPRVDCCFPOT-IRXDYDNUSA-N
XLogP2.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one?
The IUPAC name of (3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one (CID 135364713) is (3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one.
What is the SMILES notation for (3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one?
The canonical SMILES for (3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one is Cc1ccccc1C[C@@H]1N[C@H](c2ccccc2)CNC1=O.
What is the InChIKey of (3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one?
The InChIKey is PKGZPRVDCCFPOT-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-7-5-6-10-15(13)11-16-18(21)19-12-17(20-16)14-8-3-2-4-9-14/h2-10,16-17,20H,11-12H2,1H3,(H,19,21)/t16-,17-/m0/s1.
What are the key properties of (3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one?
(3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one has a molecular weight of 280.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[(2-methylphenyl)methyl]-5-phenylpiperazin-2-one is sourced from PubChem (CID 135364713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).