4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one

C14H21N3O2 — CID 79603826

IUPAC4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one
SMILESCNC(C)c1ccc(N2CCN(C)C(=O)C2)cc1O
InChIInChI=1S/C14H21N3O2/c1-10(15-2)12-5-4-11(8-13(12)18)17-7-6-16(3)14(19)9-17/h4-5,8,10,15,18H,6-7,9H2,1-3H3
InChIKeyIAIVIENPGRWESK-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.95
Rot. Bonds3

About 4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one

4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one (PubChem CID 79603826) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one
PubChem CID79603826
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one
SMILESCNC(C)c1ccc(N2CCN(C)C(=O)C2)cc1O
InChIInChI=1S/C14H21N3O2/c1-10(15-2)12-5-4-11(8-13(12)18)17-7-6-16(3)14(19)9-17/h4-5,8,10,15,18H,6-7,9H2,1-3H3
InChIKeyIAIVIENPGRWESK-UHFFFAOYSA-N
XLogP0.95
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889538
5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79603649
2-[1-(methylamino)ethyl]-5-(4-propan-2-ylpiperidin-1-yl)phenol
CID 103496849
5-[4-(1-hydroxyethyl)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 106836255
5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 79600608
5-[4-(hydroxymethyl)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 79600236
5-(4,4-diethylpiperidin-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79591200
2-[1-(methylamino)ethyl]-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenol
CID 114410350
2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol
CID 79603969
5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79604082
1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol
CID 107405015
2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol
CID 79591465

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one (CID 79603826) is 4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one is CNC(C)c1ccc(N2CCN(C)C(=O)C2)cc1O.
What is the InChIKey of 4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one?
The InChIKey is IAIVIENPGRWESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(15-2)12-5-4-11(8-13(12)18)17-7-6-16(3)14(19)9-17/h4-5,8,10,15,18H,6-7,9H2,1-3H3.
What are the key properties of 4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one?
4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one has a molecular weight of 263.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 79603826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).