N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide

C36H39N5O5 — CID 122436657

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide (PubChem CID 122436657) has the molecular formula C36H39N5O5 and a molecular weight of 621.74 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide
• PubChem CID: 122436657
• Molecular Formula: C36H39N5O5
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.30
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide
• SMILES: COc1ccc(-c2nc(-c3cccnc3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H39N5O5/c1-43-31-13-9-27(10-14-31)33-34(28-11-15-32(44-2)16-12-28)41(35(40-33)30-4-3-18-38-24-30)25-26-5-7-29(8-6-26)36(42)39-19-21-46-23-22-45-20-17-37/h3-16,18,24H,17,19-23,25,37H2,1-2H3,(H,39,42)
• InChIKey: VYXMYDDIWSATCI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	5.07
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-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide (CID 122436657) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide is COc1ccc(-c2nc(-c3cccnc3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1.

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

The InChIKey is VYXMYDDIWSATCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O5/c1-43-31-13-9-27(10-14-31)33-34(28-11-15-32(44-2)16-12-28)41(35(40-33)30-4-3-18-38-24-30)25-26-5-7-29(8-6-26)36(42)39-19-21-46-23-22-45-20-17-37/h3-16,18,24H,17,19-23,25,37H2,1-2H3,(H,39,42).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide has a molecular weight of 621.74 g/mol, XLogP of 5.07, 16 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-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).