N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide

C28H36N4O7 — CID 4040954

About N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide

N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4040954) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 4040954
• Molecular Formula: C28H36N4O7
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.26
• IUPAC Name: N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: O=C(C=Cc1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)CC(=O)N(Cc1ccco1)CC1CCCO1
• InChI: InChI=1S/C28H36N4O7/c33-27(11-8-23-6-9-24(10-7-23)32(35)36)30(13-3-12-29-14-18-37-19-15-29)22-28(34)31(20-25-4-1-16-38-25)21-26-5-2-17-39-26/h1,4,6-11,16,26H,2-3,5,12-15,17-22H2
• InChIKey: CFOPYVXMRPPKGO-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 118.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide (CID 4040954) is N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)CC(=O)N(Cc1ccco1)CC1CCCO1.

What is the InChIKey of N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is CFOPYVXMRPPKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O7/c33-27(11-8-23-6-9-24(10-7-23)32(35)36)30(13-3-12-29-14-18-37-19-15-29)22-28(34)31(20-25-4-1-16-38-25)21-26-5-2-17-39-26/h1,4,6-11,16,26H,2-3,5,12-15,17-22H2.

What are the key properties of N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?

N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 540.62 g/mol, XLogP of 2.96, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4040954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).