4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one

C13H18N2O2 — CID 55216894

IUPAC4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ccc([C@@H](C)O)cc1
InChIInChI=1S/C13H18N2O2/c1-9-13(17)14-7-8-15(9)12-5-3-11(4-6-12)10(2)16/h3-6,9-10,16H,7-8H2,1-2H3,(H,14,17)/t9?,10-/m1/s1
InChIKeyLJKXMHRUBAFQFW-QVDQXJPCSA-N
MW234.30 g/mol
LogP1.06
Rot. Bonds2

About 4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one

4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one (PubChem CID 55216894) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one
PubChem CID55216894
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ccc([C@@H](C)O)cc1
InChIInChI=1S/C13H18N2O2/c1-9-13(17)14-7-8-15(9)12-5-3-11(4-6-12)10(2)16/h3-6,9-10,16H,7-8H2,1-2H3,(H,14,17)/t9?,10-/m1/s1
InChIKeyLJKXMHRUBAFQFW-QVDQXJPCSA-N
XLogP1.06
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one (CID 55216894) is 4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1ccc([C@@H](C)O)cc1.
What is the InChIKey of 4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one?
The InChIKey is LJKXMHRUBAFQFW-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-13(17)14-7-8-15(9)12-5-3-11(4-6-12)10(2)16/h3-6,9-10,16H,7-8H2,1-2H3,(H,14,17)/t9?,10-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one?
4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 55216894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).