6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole

C18H26N2O3 — CID 58018593

IUPAC6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole
SMILESCOCc1c(OC)ccc2c(CCC3CCN(C)CC3)noc12
InChIInChI=1S/C18H26N2O3/c1-20-10-8-13(9-11-20)4-6-16-14-5-7-17(22-3)15(12-21-2)18(14)23-19-16/h5,7,13H,4,6,8-12H2,1-3H3
InChIKeyJXQDJMBRQGMHTK-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.26
Rot. Bonds6

About 6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole

6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole (PubChem CID 58018593) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole
PubChem CID58018593
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole
SMILESCOCc1c(OC)ccc2c(CCC3CCN(C)CC3)noc12
InChIInChI=1S/C18H26N2O3/c1-20-10-8-13(9-11-20)4-6-16-14-5-7-17(22-3)15(12-21-2)18(14)23-19-16/h5,7,13H,4,6,8-12H2,1-3H3
InChIKeyJXQDJMBRQGMHTK-UHFFFAOYSA-N
XLogP3.26
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Abaperidone
CID 3037308
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-4-oxo-4H-chromene-3-carboxylic acid
CID 9892291
4-[(4-{[(4-Isobutoxy-1,2-benzisoxazol-3-yl)oxy]methyl}piperidin-1-yl)methyl]tetrahydro-2H-pyran-4-ol
CID 53357029
7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
CID 57334255
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,8-dimethylchromen-2-one
CID 57334707
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one
CID 71681209
3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazol-6-ol
CID 135494161
5-Hydroxy-2-(4-methoxyphenyl)-7-(4-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)butoxy)chroman-4-one (7d)
CID 126961574
5-Hydroxy-2-(4-fluorophenyl)-7-(4-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)butoxy)chroman-4-one (7e)
CID 126961575
5-Hydroxy-2-(4-methoxyphenyl)-7-(4-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propoxy)chroman-4-one (7g)
CID 126961577
3-[(1-Butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole
CID 71450132
3-[(1-Butylpiperidin-4-yl)methoxy]-4-cyclopentyloxy-1,2-benzoxazole
CID 71451951

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole?
The IUPAC name of 6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole (CID 58018593) is 6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole.
What is the SMILES notation for 6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole?
The canonical SMILES for 6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole is COCc1c(OC)ccc2c(CCC3CCN(C)CC3)noc12.
What is the InChIKey of 6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole?
The InChIKey is JXQDJMBRQGMHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-20-10-8-13(9-11-20)4-6-16-14-5-7-17(22-3)15(12-21-2)18(14)23-19-16/h5,7,13H,4,6,8-12H2,1-3H3.
What are the key properties of 6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole?
6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole has a molecular weight of 318.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-(methoxymethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-1,2-benzoxazole is sourced from PubChem (CID 58018593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).