N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H27N2O5+ — CID 9460751

About N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 9460751) has the molecular formula C22H27N2O5+ and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 9460751
• Molecular Formula: C22H27N2O5+
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.19
• IUPAC Name: N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: COc1ccc([C@H](CNC(=O)c2ccc3c(c2)OCCO3)[NH+]2CCOCC2)cc1
• InChI: InChI=1S/C22H26N2O5/c1-26-18-5-2-16(3-6-18)19(24-8-10-27-11-9-24)15-23-22(25)17-4-7-20-21(14-17)29-13-12-28-20/h2-7,14,19H,8-13,15H2,1H3,(H,23,25)/p+1/t19-/m0/s1
• InChIKey: HXESIDQSVFOMFO-IBGZPJMESA-O
• XLogP: 0.85
• TPSA: 70.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 9460751) is N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccc([C@H](CNC(=O)c2ccc3c(c2)OCCO3)[NH+]2CCOCC2)cc1.

What is the InChIKey of N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is HXESIDQSVFOMFO-IBGZPJMESA-O. The full InChI is InChI=1S/C22H26N2O5/c1-26-18-5-2-16(3-6-18)19(24-8-10-27-11-9-24)15-23-22(25)17-4-7-20-21(14-17)29-13-12-28-20/h2-7,14,19H,8-13,15H2,1H3,(H,23,25)/p+1/t19-/m0/s1.

What are the key properties of N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 9460751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).