[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone

C21H22N2O3 — CID 87016631

IUPAC[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC(c3nc4ccccc4o3)C2)c(O)c1C
InChIInChI=1S/C21H22N2O3/c1-13-9-10-16(19(24)14(13)2)21(25)23-11-5-6-15(12-23)20-22-17-7-3-4-8-18(17)26-20/h3-4,7-10,15,24H,5-6,11-12H2,1-2H3
InChIKeyVWFCLHFXKXZBHW-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.17
Rot. Bonds2

About [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone

[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone (PubChem CID 87016631) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone
PubChem CID87016631
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC(c3nc4ccccc4o3)C2)c(O)c1C
InChIInChI=1S/C21H22N2O3/c1-13-9-10-16(19(24)14(13)2)21(25)23-11-5-6-15(12-23)20-22-17-7-3-4-8-18(17)26-20/h3-4,7-10,15,24H,5-6,11-12H2,1-2H3
InChIKeyVWFCLHFXKXZBHW-UHFFFAOYSA-N
XLogP4.17
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 38317016
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 47026887
5-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 77092250
[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 34729954
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 51119873
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(methoxymethyl)-1,2-oxazol-4-yl]methanone
CID 126818021
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-fluoro-5-methyl-2-pyridinyl)methanone
CID 146075115
3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 99937856
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone
CID 78873543
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
CID 170506177
1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 38316652

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone?
The IUPAC name of [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone (CID 87016631) is [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone.
What is the SMILES notation for [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone?
The canonical SMILES for [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCCC(c3nc4ccccc4o3)C2)c(O)c1C.
What is the InChIKey of [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone?
The InChIKey is VWFCLHFXKXZBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13-9-10-16(19(24)14(13)2)21(25)23-11-5-6-15(12-23)20-22-17-7-3-4-8-18(17)26-20/h3-4,7-10,15,24H,5-6,11-12H2,1-2H3.
What are the key properties of [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone?
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone has a molecular weight of 350.42 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone is sourced from PubChem (CID 87016631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).