(E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide

C30H33N3O6 — CID 6278984

About (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide

(E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide (PubChem CID 6278984) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
• PubChem CID: 6278984
• Molecular Formula: C30H33N3O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1)N(CCN1CCOCC1)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
• InChI: InChI=1S/C30H33N3O6/c34-29(11-9-24-5-2-1-3-6-24)32(13-12-31-14-17-36-18-15-31)22-30(35)33(21-26-7-4-16-37-26)20-25-8-10-27-28(19-25)39-23-38-27/h1-11,16,19H,12-15,17-18,20-23H2/b11-9+
• InChIKey: BPJIGPDKPZYMJV-PKNBQFBNSA-N
• XLogP: 3.41
• TPSA: 84.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide (CID 6278984) is (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N(CCN1CCOCC1)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1.

What is the InChIKey of (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide?

The InChIKey is BPJIGPDKPZYMJV-PKNBQFBNSA-N. The full InChI is InChI=1S/C30H33N3O6/c34-29(11-9-24-5-2-1-3-6-24)32(13-12-31-14-17-36-18-15-31)22-30(35)33(21-26-7-4-16-37-26)20-25-8-10-27-28(19-25)39-23-38-27/h1-11,16,19H,12-15,17-18,20-23H2/b11-9+.

What are the key properties of (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide?

(E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide has a molecular weight of 531.61 g/mol, XLogP of 3.41, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 6278984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).