N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide

C38H40Cl2N4O6 — CID 122436616

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 122436616) has the molecular formula C38H40Cl2N4O6 and a molecular weight of 719.67 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide
• PubChem CID: 122436616
• Molecular Formula: C38H40Cl2N4O6
• Molecular Weight: 719.67 g/mol
• Exact Mass: 718.23
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide
• SMILES: COc1cc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)cc(OC)c1OC
• InChI: InChI=1S/C38H40Cl2N4O6/c1-46-32-22-29(23-33(47-2)36(32)48-3)37-43-34(26-8-12-30(39)13-9-26)35(27-10-14-31(40)15-11-27)44(37)24-25-4-6-28(7-5-25)38(45)42-17-19-50-21-20-49-18-16-41/h4-15,22-23H,16-21,24,41H2,1-3H3,(H,42,45)
• InChIKey: RFKVDWFBRGNXHO-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.67
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide (CID 122436616) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide is COc1cc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)cc(OC)c1OC.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide?

The InChIKey is RFKVDWFBRGNXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40Cl2N4O6/c1-46-32-22-29(23-33(47-2)36(32)48-3)37-43-34(26-8-12-30(39)13-9-26)35(27-10-14-31(40)15-11-27)44(37)24-25-4-6-28(7-5-25)38(45)42-17-19-50-21-20-49-18-16-41/h4-15,22-23H,16-21,24,41H2,1-3H3,(H,42,45).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 719.67 g/mol, XLogP of 6.99, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).