N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide

C20H29N2O3+ — CID 9445292

About N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide

N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 9445292) has the molecular formula C20H29N2O3+ and a molecular weight of 345.46 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
• PubChem CID: 9445292
• Molecular Formula: C20H29N2O3+
• Molecular Weight: 345.46 g/mol
• Exact Mass: 345.22
• IUPAC Name: N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
• SMILES: O=C(C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)NC1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c23-20(21-16-5-2-1-3-6-16)14-22-10-4-7-17(22)15-8-9-18-19(13-15)25-12-11-24-18/h8-9,13,16-17H,1-7,10-12,14H2,(H,21,23)/p+1/t17-/m1/s1
• InChIKey: MIWMGFTWXWEWLA-QGZVFWFLSA-O
• XLogP: 1.63
• TPSA: 52.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.46
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide?

The IUPAC name of N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide (CID 9445292) is N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide.

What is the SMILES notation for N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide?

The canonical SMILES for N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)NC1CCCCC1.

What is the InChIKey of N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide?

The InChIKey is MIWMGFTWXWEWLA-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H28N2O3/c23-20(21-16-5-2-1-3-6-16)14-22-10-4-7-17(22)15-8-9-18-19(13-15)25-12-11-24-18/h8-9,13,16-17H,1-7,10-12,14H2,(H,21,23)/p+1/t17-/m1/s1.

What are the key properties of N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide?

N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 345.46 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9445292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).