3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one

C21H30N2O3 — CID 42598829

IUPAC3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1
InChIInChI=1S/C21H30N2O3/c1-15-4-5-19-18(14-15)23(20(24)26-19)16-8-12-22(13-9-16)21(2)10-6-17(25-3)7-11-21/h4-5,14,16-17H,6-13H2,1-3H3
InChIKeyJUTLWWKUPLIXDQ-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.89
Rot. Bonds3

About 3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one

3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 42598829) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID42598829
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1
InChIInChI=1S/C21H30N2O3/c1-15-4-5-19-18(14-15)23(20(24)26-19)16-8-12-22(13-9-16)21(2)10-6-17(25-3)7-11-21/h4-5,14,16-17H,6-13H2,1-3H3
InChIKeyJUTLWWKUPLIXDQ-UHFFFAOYSA-N
XLogP3.89
TPSA47.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one (CID 42598829) is 3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one is COC1CCC(C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1.
What is the InChIKey of 3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is JUTLWWKUPLIXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15-4-5-19-18(14-15)23(20(24)26-19)16-8-12-22(13-9-16)21(2)10-6-17(25-3)7-11-21/h4-5,14,16-17H,6-13H2,1-3H3.
What are the key properties of 3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one?
3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 358.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 42598829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).