N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide

C27H23ClN2O5 — CID 1459218

About N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide (PubChem CID 1459218) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
• PubChem CID: 1459218
• Molecular Formula: C27H23ClN2O5
• Molecular Weight: 490.94 g/mol
• Exact Mass: 490.13
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(Cl)c3)cc2c1
• InChI: InChI=1S/C27H23ClN2O5/c1-2-33-22-7-8-23-19(13-22)11-20(26(31)29-23)15-30(27(32)18-4-3-5-21(28)12-18)14-17-6-9-24-25(10-17)35-16-34-24/h3-13H,2,14-16H2,1H3,(H,29,31)
• InChIKey: OMFGKOYCWZEVAO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 80.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.94
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide (CID 1459218) is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(Cl)c3)cc2c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide?

The InChIKey is OMFGKOYCWZEVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-2-33-22-7-8-23-19(13-22)11-20(26(31)29-23)15-30(27(32)18-4-3-5-21(28)12-18)14-17-6-9-24-25(10-17)35-16-34-24/h3-13H,2,14-16H2,1H3,(H,29,31).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide has a molecular weight of 490.94 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide is sourced from PubChem (CID 1459218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).