5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one

C14H19ClN2O3 — CID 104646399

IUPAC5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one
SMILESCOc1cc(Cl)cc(CNC2CCC(=O)N(C)C2)c1O
InChIInChI=1S/C14H19ClN2O3/c1-17-8-11(3-4-13(17)18)16-7-9-5-10(15)6-12(20-2)14(9)19/h5-6,11,16,19H,3-4,7-8H2,1-2H3
InChIKeyICYMFNYFCGQXEM-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.76
Rot. Bonds4

About 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one

5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one (PubChem CID 104646399) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one
PubChem CID104646399
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one
SMILESCOc1cc(Cl)cc(CNC2CCC(=O)N(C)C2)c1O
InChIInChI=1S/C14H19ClN2O3/c1-17-8-11(3-4-13(17)18)16-7-9-5-10(15)6-12(20-2)14(9)19/h5-6,11,16,19H,3-4,7-8H2,1-2H3
InChIKeyICYMFNYFCGQXEM-UHFFFAOYSA-N
XLogP1.76
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione
CID 104663909
4-chloro-2-methoxy-6-[[(1-methylpiperidin-3-yl)amino]methyl]phenol
CID 104646165
5-[(3,4-dimethoxyphenyl)methylamino]-1-methylpiperidin-2-one
CID 64656501
5-[(2-chloro-6-methoxyphenyl)methylamino]-1-methylpiperidin-2-one
CID 115641852
5-[(2,5-difluorophenyl)methylamino]-1-methylpiperidin-2-one
CID 64656505
5-[(4-methoxy-3-methylphenyl)methylamino]-1-methylpiperidin-2-one
CID 64655740
5-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-1-methylpiperidin-2-one
CID 79832476
5-[(4-methoxyphenyl)methylamino]-1-methylpiperidin-2-one
CID 64656120
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol
CID 104664000
4-chloro-2-methoxy-6-[(4-methoxypiperidin-1-yl)methyl]phenol
CID 104640025
4-chloro-2-[[(2,4-dimethylcyclohexyl)amino]methyl]-6-methoxyphenol
CID 104663878
4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol
CID 104646371

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one?
The IUPAC name of 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one (CID 104646399) is 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one is COc1cc(Cl)cc(CNC2CCC(=O)N(C)C2)c1O.
What is the InChIKey of 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one?
The InChIKey is ICYMFNYFCGQXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-17-8-11(3-4-13(17)18)16-7-9-5-10(15)6-12(20-2)14(9)19/h5-6,11,16,19H,3-4,7-8H2,1-2H3.
What are the key properties of 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one?
5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one has a molecular weight of 298.77 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one is sourced from PubChem (CID 104646399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).