3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide

C37H50N6O7 — CID 164924804

About 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide

3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide (PubChem CID 164924804) has the molecular formula C37H50N6O7 and a molecular weight of 690.84 g/mol. Its IUPAC name is 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide
• PubChem CID: 164924804
• Molecular Formula: C37H50N6O7
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.37
• IUPAC Name: 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCNC(=O)C=COCCOCCOCCN)cc1)n2CCN1CCOCC1
• InChI: InChI=1S/C37H50N6O7/c1-28-37(29(2)50-41-28)31-6-9-34-33(27-31)40-35(43(34)15-14-42-16-21-47-22-17-42)10-5-30-3-7-32(8-4-30)49-20-13-39-36(44)11-18-45-23-25-48-26-24-46-19-12-38/h3-4,6-9,11,18,27H,5,10,12-17,19-26,38H2,1-2H3,(H,39,44)
• InChIKey: MXQYDVQCQOSEGU-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 148.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide?

The IUPAC name of 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide (CID 164924804) is 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide.

What is the SMILES notation for 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide?

The canonical SMILES for 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide is Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCNC(=O)C=COCCOCCOCCN)cc1)n2CCN1CCOCC1.

What is the InChIKey of 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide?

The InChIKey is MXQYDVQCQOSEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O7/c1-28-37(29(2)50-41-28)31-6-9-34-33(27-31)40-35(43(34)15-14-42-16-21-47-22-17-42)10-5-30-3-7-32(8-4-30)49-20-13-39-36(44)11-18-45-23-25-48-26-24-46-19-12-38/h3-4,6-9,11,18,27H,5,10,12-17,19-26,38H2,1-2H3,(H,39,44).

What are the key properties of 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide?

3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide has a molecular weight of 690.84 g/mol, XLogP of 3.44, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 164924804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).