(1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate

C23H33N2O3+ — CID 70537679

IUPAC(1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate
SMILESCC[N+]1(C)CCC(OC(=O)C(c2noc3ccccc23)C2CCCCC2)CC1
InChIInChI=1S/C23H33N2O3/c1-3-25(2)15-13-18(14-16-25)27-23(26)21(17-9-5-4-6-10-17)22-19-11-7-8-12-20(19)28-24-22/h7-8,11-12,17-18,21H,3-6,9-10,13-16H2,1-2H3/q+1
InChIKeyBTDBXEBDJKVMIZ-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.66
Rot. Bonds5

About (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate

(1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate (PubChem CID 70537679) has the molecular formula C23H33N2O3+ and a molecular weight of 385.53 g/mol. Its IUPAC name is (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate.

Molecular Properties

Compound Name(1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate
PubChem CID70537679
Molecular FormulaC23H33N2O3+
Molecular Weight385.53 g/mol
Exact Mass385.25
IUPAC Name(1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate
SMILESCC[N+]1(C)CCC(OC(=O)C(c2noc3ccccc23)C2CCCCC2)CC1
InChIInChI=1S/C23H33N2O3/c1-3-25(2)15-13-18(14-16-25)27-23(26)21(17-9-5-4-6-10-17)22-19-11-7-8-12-20(19)28-24-22/h7-8,11-12,17-18,21H,3-6,9-10,13-16H2,1-2H3/q+1
InChIKeyBTDBXEBDJKVMIZ-UHFFFAOYSA-N
XLogP4.66
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate?
The IUPAC name of (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate (CID 70537679) is (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate.
What is the SMILES notation for (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate?
The canonical SMILES for (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate is CC[N+]1(C)CCC(OC(=O)C(c2noc3ccccc23)C2CCCCC2)CC1.
What is the InChIKey of (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate?
The InChIKey is BTDBXEBDJKVMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N2O3/c1-3-25(2)15-13-18(14-16-25)27-23(26)21(17-9-5-4-6-10-17)22-19-11-7-8-12-20(19)28-24-22/h7-8,11-12,17-18,21H,3-6,9-10,13-16H2,1-2H3/q+1.
What are the key properties of (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate?
(1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate has a molecular weight of 385.53 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate is sourced from PubChem (CID 70537679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).