3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one

C20H27N3O3 — CID 45188207

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(NC2CCCN(C(=O)CCc3c(C)noc3C)C2)cc1
InChIInChI=1S/C20H27N3O3/c1-14-19(15(2)26-22-14)10-11-20(24)23-12-4-5-17(13-23)21-16-6-8-18(25-3)9-7-16/h6-9,17,21H,4-5,10-13H2,1-3H3
InChIKeyMRGYRJOUTKDKEJ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.34
Rot. Bonds6

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one (PubChem CID 45188207) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
PubChem CID45188207
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(NC2CCCN(C(=O)CCc3c(C)noc3C)C2)cc1
InChIInChI=1S/C20H27N3O3/c1-14-19(15(2)26-22-14)10-11-20(24)23-12-4-5-17(13-23)21-16-6-8-18(25-3)9-7-16/h6-9,17,21H,4-5,10-13H2,1-3H3
InChIKeyMRGYRJOUTKDKEJ-UHFFFAOYSA-N
XLogP3.34
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 25476995
3-(3-chlorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
CID 24790178
3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
CID 42240911
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]propan-1-one
CID 100653869
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 95845538
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 42533745
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 124982287
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8639159
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42101300
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
CID 125013242
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one (CID 45188207) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one is COc1ccc(NC2CCCN(C(=O)CCc3c(C)noc3C)C2)cc1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one?
The InChIKey is MRGYRJOUTKDKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-19(15(2)26-22-14)10-11-20(24)23-12-4-5-17(13-23)21-16-6-8-18(25-3)9-7-16/h6-9,17,21H,4-5,10-13H2,1-3H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one has a molecular weight of 357.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45188207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).