3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione

C14H17ClN2O4 — CID 104663909

IUPAC3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione
SMILESCOc1cc(Cl)cc(CNC2CCC(=O)N(C)C2=O)c1O
InChIInChI=1S/C14H17ClN2O4/c1-17-12(18)4-3-10(14(17)20)16-7-8-5-9(15)6-11(21-2)13(8)19/h5-6,10,16,19H,3-4,7H2,1-2H3
InChIKeyCDONKKILFJRIKT-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.29
Rot. Bonds4

About 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione

3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione (PubChem CID 104663909) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione
PubChem CID104663909
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione
SMILESCOc1cc(Cl)cc(CNC2CCC(=O)N(C)C2=O)c1O
InChIInChI=1S/C14H17ClN2O4/c1-17-12(18)4-3-10(14(17)20)16-7-8-5-9(15)6-11(21-2)13(8)19/h5-6,10,16,19H,3-4,7H2,1-2H3
InChIKeyCDONKKILFJRIKT-UHFFFAOYSA-N
XLogP1.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one
CID 104646399
3-[(2-fluoro-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione
CID 104791896
4-chloro-2-methoxy-6-[[(1-methylpiperidin-3-yl)amino]methyl]phenol
CID 104646165
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol
CID 104664000
4-chloro-2-[[(2,4-dimethylcyclohexyl)amino]methyl]-6-methoxyphenol
CID 104663878
4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol
CID 104646371
4-fluoro-2-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile
CID 107904466
4-chloro-2-methoxy-6-[(4-methoxypiperidin-1-yl)methyl]phenol
CID 104640025
4-chloro-2-methoxy-6-[[(1-methylpyrazol-3-yl)amino]methyl]phenol
CID 104646482
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-methylpiperidine-2,6-dione
CID 83090356
4-chloro-2-methoxy-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 104646424
5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 113432528

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione?
The IUPAC name of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione (CID 104663909) is 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione?
The canonical SMILES for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione is COc1cc(Cl)cc(CNC2CCC(=O)N(C)C2=O)c1O.
What is the InChIKey of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione?
The InChIKey is CDONKKILFJRIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-17-12(18)4-3-10(14(17)20)16-7-8-5-9(15)6-11(21-2)13(8)19/h5-6,10,16,19H,3-4,7H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione?
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione has a molecular weight of 312.75 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 104663909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).