3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile

C23H31N3O4 — CID 25207745

IUPAC3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile
SMILESCOCCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C23H31N3O4/c1-23(9-5-19(6-10-23)29-14-13-28-2)25-11-7-18(8-12-25)26-20-15-17(16-24)3-4-21(20)30-22(26)27/h3-4,15,18-19H,5-14H2,1-2H3
InChIKeyGCEVFXMRGSNNRI-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.47
Rot. Bonds6

About 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile

3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile (PubChem CID 25207745) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile
PubChem CID25207745
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile
SMILESCOCCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C23H31N3O4/c1-23(9-5-19(6-10-23)29-14-13-28-2)25-11-7-18(8-12-25)26-20-15-17(16-24)3-4-21(20)30-22(26)27/h3-4,15,18-19H,5-14H2,1-2H3
InChIKeyGCEVFXMRGSNNRI-UHFFFAOYSA-N
XLogP3.47
TPSA80.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-2-oxo-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile (CID 25207745) is 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile is COCCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1.
What is the InChIKey of 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile?
The InChIKey is GCEVFXMRGSNNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-23(9-5-19(6-10-23)29-14-13-28-2)25-11-7-18(8-12-25)26-20-15-17(16-24)3-4-21(20)30-22(26)27/h3-4,15,18-19H,5-14H2,1-2H3.
What are the key properties of 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile?
3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile has a molecular weight of 413.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 25207745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).