4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide

C19H25N5O3 — CID 119110797

About 4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide

4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide (PubChem CID 119110797) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
• PubChem CID: 119110797
• Molecular Formula: C19H25N5O3
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.20
• IUPAC Name: 4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
• SMILES: NC(=O)COc1ccc(C(=O)NCCCc2nnc3n2CCCCC3)cc1
• InChI: InChI=1S/C19H25N5O3/c20-16(25)13-27-15-9-7-14(8-10-15)19(26)21-11-4-6-18-23-22-17-5-2-1-3-12-24(17)18/h7-10H,1-6,11-13H2,(H2,20,25)(H,21,26)
• InChIKey: XJVQUOGIPYDYIM-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide?

The IUPAC name of 4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide (CID 119110797) is 4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide.

What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide?

The canonical SMILES for 4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide is NC(=O)COc1ccc(C(=O)NCCCc2nnc3n2CCCCC3)cc1.

What is the InChIKey of 4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide?

The InChIKey is XJVQUOGIPYDYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c20-16(25)13-27-15-9-7-14(8-10-15)19(26)21-11-4-6-18-23-22-17-5-2-1-3-12-24(17)18/h7-10H,1-6,11-13H2,(H2,20,25)(H,21,26).

What are the key properties of 4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide?

4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide has a molecular weight of 371.44 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide is sourced from PubChem (CID 119110797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).