N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide

C25H31N5O4 — CID 26280514

About N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide

N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide (PubChem CID 26280514) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
• PubChem CID: 26280514
• Molecular Formula: C25H31N5O4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.24
• IUPAC Name: N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
• SMILES: CCOc1cccc(CN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)c1O
• InChI: InChI=1S/C25H31N5O4/c1-2-33-21-10-6-7-19(25(21)32)17-29-14-12-23-28-27-22(30(23)16-15-29)11-13-26-24(31)18-34-20-8-4-3-5-9-20/h3-10,32H,2,11-18H2,1H3,(H,26,31)
• InChIKey: HNJITDKICGCOKE-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

The IUPAC name of N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide (CID 26280514) is N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

The canonical SMILES for N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide is CCOc1cccc(CN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)c1O.

What is the InChIKey of N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

The InChIKey is HNJITDKICGCOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-2-33-21-10-6-7-19(25(21)32)17-29-14-12-23-28-27-22(30(23)16-15-29)11-13-26-24(31)18-34-20-8-4-3-5-9-20/h3-10,32H,2,11-18H2,1H3,(H,26,31).

What are the key properties of N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide has a molecular weight of 465.55 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 26280514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).