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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Related Compounds

3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
CID 25230693
3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one
CID 42598831
3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
CID 46081488
3-cyclopentyl-6-methyl-1,3-benzoxazol-2-one
CID 54073449
1-(4-methoxy-1-methylcyclohexyl)piperidin-4-one
CID 59419757
1-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-methyl-3,4-dihydroquinolin-2-one
CID 42599072
5-methoxy-3-[1-[4-(2-methoxyethoxy)cyclohexyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 143779037
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
5-amino-3-cyclobutyl-1,3-benzoxazol-2-one
CID 165480478
3-cyclopentyl-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82479715
5-methyl-3-[1-[(1R,3S)-1-methyl-3-propoxycyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 25020317
4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylic acid
CID 123739597

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).