4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H19ClN2O4 — CID 47011131

About 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 47011131) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 47011131
• Molecular Formula: C19H19ClN2O4
• Molecular Weight: 374.82 g/mol
• Exact Mass: 374.10
• IUPAC Name: 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CNC(=O)C1CN(Cc2cc(Cl)cc3c2OCOC3)c2ccccc2O1
• InChI: InChI=1S/C19H19ClN2O4/c1-21-19(23)17-9-22(15-4-2-3-5-16(15)26-17)8-12-6-14(20)7-13-10-24-11-25-18(12)13/h2-7,17H,8-11H2,1H3,(H,21,23)
• InChIKey: IUIIVMDZOASPAF-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.82
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 47011131) is 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(Cc2cc(Cl)cc3c2OCOC3)c2ccccc2O1.

What is the InChIKey of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is IUIIVMDZOASPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-21-19(23)17-9-22(15-4-2-3-5-16(15)26-17)8-12-6-14(20)7-13-10-24-11-25-18(12)13/h2-7,17H,8-11H2,1H3,(H,21,23).

What are the key properties of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 374.82 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 47011131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).