3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one

C21H28Cl2N2O4 — CID 55672944

IUPAC3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one
SMILESCC1CN(C(=O)C2CCN(C(=O)CCOc3ccc(Cl)c(Cl)c3)CC2)CC(C)O1
InChIInChI=1S/C21H28Cl2N2O4/c1-14-12-25(13-15(2)29-14)21(27)16-5-8-24(9-6-16)20(26)7-10-28-17-3-4-18(22)19(23)11-17/h3-4,11,14-16H,5-10,12-13H2,1-2H3
InChIKeyQYBYVBTZOXEIFM-UHFFFAOYSA-N
MW443.37 g/mol
LogP3.64
Rot. Bonds5

About 3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one

3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one (PubChem CID 55672944) has the molecular formula C21H28Cl2N2O4 and a molecular weight of 443.37 g/mol. Its IUPAC name is 3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one
PubChem CID55672944
Molecular FormulaC21H28Cl2N2O4
Molecular Weight443.37 g/mol
Exact Mass442.14
IUPAC Name3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one
SMILESCC1CN(C(=O)C2CCN(C(=O)CCOc3ccc(Cl)c(Cl)c3)CC2)CC(C)O1
InChIInChI=1S/C21H28Cl2N2O4/c1-14-12-25(13-15(2)29-14)21(27)16-5-8-24(9-6-16)20(26)7-10-28-17-3-4-18(22)19(23)11-17/h3-4,11,14-16H,5-10,12-13H2,1-2H3
InChIKeyQYBYVBTZOXEIFM-UHFFFAOYSA-N
XLogP3.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dichlorophenoxy)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 55676294
1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 55683627
2-(2,5-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 55672943
3-(3,4-dichlorophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224162
3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 39418866
3-(4-aminophenoxy)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 61092207
[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 95277217
3-anilino-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 51122405
3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one
CID 52512933
3-(3-chlorophenoxy)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]propan-1-one
CID 102934754
N-[(3,4-dichlorophenyl)methyl]-N-methyl-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 78901386
1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 51942632

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one (CID 55672944) is 3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one is CC1CN(C(=O)C2CCN(C(=O)CCOc3ccc(Cl)c(Cl)c3)CC2)CC(C)O1.
What is the InChIKey of 3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one?
The InChIKey is QYBYVBTZOXEIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O4/c1-14-12-25(13-15(2)29-14)21(27)16-5-8-24(9-6-16)20(26)7-10-28-17-3-4-18(22)19(23)11-17/h3-4,11,14-16H,5-10,12-13H2,1-2H3.
What are the key properties of 3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one?
3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one has a molecular weight of 443.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 55672944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).