2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide

C25H27N5O4 — CID 649928

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 649928) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide
• PubChem CID: 649928
• Molecular Formula: C25H27N5O4
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.21
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C
• InChI: InChI=1S/C25H27N5O4/c1-17-10-11-18(2)21(15-17)30(23(31)16-29-20-8-5-4-7-19(20)27-28-29)24(22-9-6-13-34-22)25(32)26-12-14-33-3/h4-11,13,15,24H,12,14,16H2,1-3H3,(H,26,32)
• InChIKey: MYRITRSOKSNLBD-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 102.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
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 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide (CID 649928) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide?

The InChIKey is MYRITRSOKSNLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-17-10-11-18(2)21(15-17)30(23(31)16-29-20-8-5-4-7-19(20)27-28-29)24(22-9-6-13-34-22)25(32)26-12-14-33-3/h4-11,13,15,24H,12,14,16H2,1-3H3,(H,26,32).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 461.52 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 649928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).