4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one

C14H19ClN2O2 — CID 81152042

IUPAC4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(c2ccc(CO)cc2Cl)C(C)(C)C1=O
InChIInChI=1S/C14H19ClN2O2/c1-14(2)13(19)16(3)6-7-17(14)12-5-4-10(9-18)8-11(12)15/h4-5,8,18H,6-7,9H2,1-3H3
InChIKeyPHNDUXTXNARLHV-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.89
Rot. Bonds2

About 4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one

4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one (PubChem CID 81152042) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one
PubChem CID81152042
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(c2ccc(CO)cc2Cl)C(C)(C)C1=O
InChIInChI=1S/C14H19ClN2O2/c1-14(2)13(19)16(3)6-7-17(14)12-5-4-10(9-18)8-11(12)15/h4-5,8,18H,6-7,9H2,1-3H3
InChIKeyPHNDUXTXNARLHV-UHFFFAOYSA-N
XLogP1.89
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one (CID 81152042) is 4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one is CN1CCN(c2ccc(CO)cc2Cl)C(C)(C)C1=O.
What is the InChIKey of 4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one?
The InChIKey is PHNDUXTXNARLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-14(2)13(19)16(3)6-7-17(14)12-5-4-10(9-18)8-11(12)15/h4-5,8,18H,6-7,9H2,1-3H3.
What are the key properties of 4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one?
4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one has a molecular weight of 282.77 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 81152042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).