2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide

C28H33N5O4 — CID 3198646

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide (PubChem CID 3198646) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 3198646
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide
• SMILES: CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccc(C)o2)cc1
• InChI: InChI=1S/C28H33N5O4/c1-5-36-22-13-11-21(12-14-22)33(26(34)18-32-24-9-7-6-8-23(24)30-31-32)27(25-15-10-20(4)37-25)28(35)29-17-16-19(2)3/h6-15,19,27H,5,16-18H2,1-4H3,(H,29,35)
• InChIKey: BCCLOADOZHKSIB-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 102.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide (CID 3198646) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide is CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccc(C)o2)cc1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is BCCLOADOZHKSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-5-36-22-13-11-21(12-14-22)33(26(34)18-32-24-9-7-6-8-23(24)30-31-32)27(25-15-10-20(4)37-25)28(35)29-17-16-19(2)3/h6-15,19,27H,5,16-18H2,1-4H3,(H,29,35).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 503.60 g/mol, XLogP of 4.67, 11 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]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 3198646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).