3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one

C26H36N2O4 — CID 46943402

IUPAC3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C26H36N2O4/c1-17-11-18(2)16-28(15-17)25(30)14-22(19-7-9-20(10-8-19)27(3)4)26-23(29)12-21(31-5)13-24(26)32-6/h7-10,12-13,17-18,22,29H,11,14-16H2,1-6H3
InChIKeyODJHLMCRSFXQOR-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.50
Rot. Bonds7

About 3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one

3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one (PubChem CID 46943402) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
PubChem CID46943402
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C26H36N2O4/c1-17-11-18(2)16-28(15-17)25(30)14-22(19-7-9-20(10-8-19)27(3)4)26-23(29)12-21(31-5)13-24(26)32-6/h7-10,12-13,17-18,22,29H,11,14-16H2,1-6H3
InChIKeyODJHLMCRSFXQOR-UHFFFAOYSA-N
XLogP4.50
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-Dimethoxybenzyl)-1-(4-ethylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 592024
3-[4-(Dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one
CID 16746315
3-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methyl-1-piperidinyl)-1-propanone
CID 16746329
5-(2-Hydroxy-4-methoxybenzoyl)-1-(3-methylphenyl)pyridin-2-one
CID 44818098
5-(2-Hydroxy-4-methoxybenzoyl)-1-(o-tolyl)pyridin-2(1h)-one
CID 44818099
1-(3,5-Dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 46943306
[3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate
CID 134130716
3-(5,7-dimethoxy-2-oxochromen-8-yl)-3-[4-(dimethylamino)phenyl]-N,N-diethylpropanamide
CID 16746263
8-[1-[4-(Dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 16746267
3-[4-(Dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 16746337
2-[1-[4-(Dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol
CID 16746417
3-[4-(Dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 16746430

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one (CID 46943402) is 3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one is COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc(N(C)C)cc2)c(OC)c1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one?
The InChIKey is ODJHLMCRSFXQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-17-11-18(2)16-28(15-17)25(30)14-22(19-7-9-20(10-8-19)27(3)4)26-23(29)12-21(31-5)13-24(26)32-6/h7-10,12-13,17-18,22,29H,11,14-16H2,1-6H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one?
3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one has a molecular weight of 440.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 46943402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).