[(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate

C38H49N3O4 — CID 162463796

About [(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate

[(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate (PubChem CID 162463796) has the molecular formula C38H49N3O4 and a molecular weight of 611.83 g/mol. Its IUPAC name is [(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate.

Molecular Properties

• Compound Name: [(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate
• PubChem CID: 162463796
• Molecular Formula: C38H49N3O4
• Molecular Weight: 611.83 g/mol
• Exact Mass: 611.37
• IUPAC Name: [(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate
• SMILES: CCCCCCC/C(=N\OC(C)=O)c1ccc(N(c2ccc(CC)cc2)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C38H49N3O4/c1-6-8-9-10-11-12-36(39-45-29(3)42)31-15-21-34(22-16-31)41(33-19-13-30(7-2)14-20-33)35-23-17-32(18-24-35)37(43)38(4,5)40-25-27-44-28-26-40/h13-24H,6-12,25-28H2,1-5H3/b39-36+
• InChIKey: DZQVCUCSLYJEJZ-WQBMDMGNSA-N
• XLogP: 8.64
• TPSA: 71.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.83
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate?

The IUPAC name of [(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate (CID 162463796) is [(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate.

What is the SMILES notation for [(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate?

The canonical SMILES for [(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate is CCCCCCC/C(=N\OC(C)=O)c1ccc(N(c2ccc(CC)cc2)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1.

What is the InChIKey of [(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate?

The InChIKey is DZQVCUCSLYJEJZ-WQBMDMGNSA-N. The full InChI is InChI=1S/C38H49N3O4/c1-6-8-9-10-11-12-36(39-45-29(3)42)31-15-21-34(22-16-31)41(33-19-13-30(7-2)14-20-33)35-23-17-32(18-24-35)37(43)38(4,5)40-25-27-44-28-26-40/h13-24H,6-12,25-28H2,1-5H3/b39-36+.

What are the key properties of [(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate?

[(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate has a molecular weight of 611.83 g/mol, XLogP of 8.64, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate is sourced from PubChem (CID 162463796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).