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

C23H34N2O4 — CID 25230693

IUPAC3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOCCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1
InChIInChI=1S/C23H34N2O4/c1-17-4-5-21-20(16-17)25(22(26)29-21)18-8-12-24(13-9-18)23(2)10-6-19(7-11-23)28-15-14-27-3/h4-5,16,18-19H,6-15H2,1-3H3
InChIKeyXEBWPMWXHPVINJ-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.90
Rot. Bonds6

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

3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 25230693) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID25230693
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOCCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1
InChIInChI=1S/C23H34N2O4/c1-17-4-5-21-20(16-17)25(22(26)29-21)18-8-12-24(13-9-18)23(2)10-6-19(7-11-23)28-15-14-27-3/h4-5,16,18-19H,6-15H2,1-3H3
InChIKeyXEBWPMWXHPVINJ-UHFFFAOYSA-N
XLogP3.90
TPSA56.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one (CID 25230693) is 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one is COCCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1.
What is the InChIKey of 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is XEBWPMWXHPVINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-17-4-5-21-20(16-17)25(22(26)29-21)18-8-12-24(13-9-18)23(2)10-6-19(7-11-23)28-15-14-27-3/h4-5,16,18-19H,6-15H2,1-3H3.
What are the key properties of 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one?
3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 402.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 25230693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).