3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide

C24H29ClN6O2 — CID 144853318

About 3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide

3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide (PubChem CID 144853318) has the molecular formula C24H29ClN6O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide.

Molecular Properties

• Compound Name: 3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide
• PubChem CID: 144853318
• Molecular Formula: C24H29ClN6O2
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.20
• IUPAC Name: 3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide
• SMILES: CCNC(C)=O.Cc1nnc2n1-c1ccc(OCCCN)cc1C(c1ccc(Cl)cc1)=NC2
• InChI: InChI=1S/C20H20ClN5O.C4H9NO/c1-13-24-25-19-12-23-20(14-3-5-15(21)6-4-14)17-11-16(27-10-2-9-22)7-8-18(17)26(13)19;1-3-5-4(2)6/h3-8,11H,2,9-10,12,22H2,1H3;3H2,1-2H3,(H,5,6)
• InChIKey: GSAQPTWBSNQJKV-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide?

The IUPAC name of 3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide (CID 144853318) is 3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide.

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

The canonical SMILES for 3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide is CCNC(C)=O.Cc1nnc2n1-c1ccc(OCCCN)cc1C(c1ccc(Cl)cc1)=NC2.

What is the InChIKey of 3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide?

The InChIKey is GSAQPTWBSNQJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O.C4H9NO/c1-13-24-25-19-12-23-20(14-3-5-15(21)6-4-14)17-11-16(27-10-2-9-22)7-8-18(17)26(13)19;1-3-5-4(2)6/h3-8,11H,2,9-10,12,22H2,1H3;3H2,1-2H3,(H,5,6).

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

3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide has a molecular weight of 468.99 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide is sourced from PubChem (CID 144853318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).