N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide

C31H34N4O8 — CID 4094991

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4094991) has the molecular formula C31H34N4O8 and a molecular weight of 590.63 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 4094991
• Molecular Formula: C31H34N4O8
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.24
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)C(=O)C=Cc2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C31H34N4O8/c1-23-2-9-27(43-23)20-34(19-25-5-10-28-29(18-25)42-22-41-28)31(37)21-33(13-12-32-14-16-40-17-15-32)30(36)11-6-24-3-7-26(8-4-24)35(38)39/h2-11,18H,12-17,19-22H2,1H3
• InChIKey: RJHSJFPIDGREII-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 127.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide (CID 4094991) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)C(=O)C=Cc2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is RJHSJFPIDGREII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O8/c1-23-2-9-27(43-23)20-34(19-25-5-10-28-29(18-25)42-22-41-28)31(37)21-33(13-12-32-14-16-40-17-15-32)30(36)11-6-24-3-7-26(8-4-24)35(38)39/h2-11,18H,12-17,19-22H2,1H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 590.63 g/mol, XLogP of 3.63, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4094991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).