2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one

C21H25NO5 — CID 3811373

IUPAC2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one
SMILESCOc1cccc(C2NC(c3cccc(OC)c3O)C(C)C(=O)C2C)c1O
InChIInChI=1S/C21H25NO5/c1-11-17(13-7-5-9-15(26-3)20(13)24)22-18(12(2)19(11)23)14-8-6-10-16(27-4)21(14)25/h5-12,17-18,22,24-25H,1-4H3
InChIKeyLWFFAIDGWKLELR-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.34
Rot. Bonds4

About 2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one

2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one (PubChem CID 3811373) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one.

Molecular Properties

Compound Name2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one
PubChem CID3811373
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one
SMILESCOc1cccc(C2NC(c3cccc(OC)c3O)C(C)C(=O)C2C)c1O
InChIInChI=1S/C21H25NO5/c1-11-17(13-7-5-9-15(26-3)20(13)24)22-18(12(2)19(11)23)14-8-6-10-16(27-4)21(14)25/h5-12,17-18,22,24-25H,1-4H3
InChIKeyLWFFAIDGWKLELR-UHFFFAOYSA-N
XLogP3.34
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-[1-(3-ethoxy-2-hydroxybenzyl)piperidin-4-yl]propanamide
CID 23723442
Phenol, 2-((cyclohexylamino)methyl)-6-methoxy-
CID 408379
Benzenepentanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-
CID 3064575
Benzeneheptanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-
CID 3064580
2,6-Bis(2,5-dimethoxyphenyl)-3-methyl-4-piperidinone acetate
CID 2869400
N,N'-Dodecamethylenebis(2-hydroxy-3-methoxybenzylamine)
CID 4535167
Ethyl 1-(2-hydroxy-3-methoxybenzyl)-4-(3-methoxybenzyl)piperidine-4-carboxylate
CID 16187919
3-[1-(3-ethoxy-2-hydroxybenzyl)piperidin-3-yl]-N-(2-fluorobenzyl)propanamide
CID 16187943
Ethyl 1-(3-ethoxy-2-hydroxybenzyl)-4-(3-methoxybenzyl)piperidine-4-carboxylate
CID 16187945
Ethyl 4-benzyl-1-(2-hydroxy-3-methoxybenzyl)piperidine-4-carboxylate
CID 16189535
1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 24747278
4-(1-Benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione
CID 132569667

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one?
The IUPAC name of 2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one (CID 3811373) is 2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one.
What is the SMILES notation for 2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one?
The canonical SMILES for 2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one is COc1cccc(C2NC(c3cccc(OC)c3O)C(C)C(=O)C2C)c1O.
What is the InChIKey of 2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one?
The InChIKey is LWFFAIDGWKLELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-11-17(13-7-5-9-15(26-3)20(13)24)22-18(12(2)19(11)23)14-8-6-10-16(27-4)21(14)25/h5-12,17-18,22,24-25H,1-4H3.
What are the key properties of 2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one?
2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one has a molecular weight of 371.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one is sourced from PubChem (CID 3811373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).