1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone

C21H22N2O2 — CID 46663861

IUPAC1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H22N2O2/c1-15-6-8-16(9-7-15)14-20(24)23-12-10-17(11-13-23)21-22-18-4-2-3-5-19(18)25-21/h2-9,17H,10-14H2,1H3
InChIKeyBFYHXSICTWHJOC-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.08
Rot. Bonds3

About 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 46663861) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID46663861
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H22N2O2/c1-15-6-8-16(9-7-15)14-20(24)23-12-10-17(11-13-23)21-22-18-4-2-3-5-19(18)25-21/h2-9,17H,10-14H2,1H3
InChIKeyBFYHXSICTWHJOC-UHFFFAOYSA-N
XLogP4.08
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 31187475
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 29360167
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545071
[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9254499
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 17435149
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 24545054
1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55787146
5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 45226329
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137001798
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 17489605
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone (CID 46663861) is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is BFYHXSICTWHJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15-6-8-16(9-7-15)14-20(24)23-12-10-17(11-13-23)21-22-18-4-2-3-5-19(18)25-21/h2-9,17H,10-14H2,1H3.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 334.42 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 46663861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).