N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide

C30H30ClN5O4 — CID 144853179

About N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 144853179) has the molecular formula C30H30ClN5O4 and a molecular weight of 560.05 g/mol. Its IUPAC name is N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 144853179
• Molecular Formula: C30H30ClN5O4
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.20
• IUPAC Name: N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: Cc1nnc2n1-c1ccc(OCCOCCOCCNC(=O)c3ccccc3)cc1C(c1ccc(Cl)cc1)=NC2
• InChI: InChI=1S/C30H30ClN5O4/c1-21-34-35-28-20-33-29(22-7-9-24(31)10-8-22)26-19-25(11-12-27(26)36(21)28)40-18-17-39-16-15-38-14-13-32-30(37)23-5-3-2-4-6-23/h2-12,19H,13-18,20H2,1H3,(H,32,37)
• InChIKey: GUAUPANOZIBFDM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide (CID 144853179) is N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide is Cc1nnc2n1-c1ccc(OCCOCCOCCNC(=O)c3ccccc3)cc1C(c1ccc(Cl)cc1)=NC2.

What is the InChIKey of N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is GUAUPANOZIBFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O4/c1-21-34-35-28-20-33-29(22-7-9-24(31)10-8-22)26-19-25(11-12-27(26)36(21)28)40-18-17-39-16-15-38-14-13-32-30(37)23-5-3-2-4-6-23/h2-12,19H,13-18,20H2,1H3,(H,32,37).

What are the key properties of N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide?

N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 560.05 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 144853179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).