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

C27H31N5O4 — CID 3198649

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide (PubChem CID 3198649) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 3198649
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide
• SMILES: COc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccc(C)o2)c1
• InChI: InChI=1S/C27H31N5O4/c1-18(2)14-15-28-27(34)26(24-13-12-19(3)36-24)32(20-8-7-9-21(16-20)35-4)25(33)17-31-23-11-6-5-10-22(23)29-30-31/h5-13,16,18,26H,14-15,17H2,1-4H3,(H,28,34)
• InChIKey: WVQSGJKFSQBGHE-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 102.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	4.28
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]-3-methoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide (CID 3198649) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide is COc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccc(C)o2)c1.

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

The InChIKey is WVQSGJKFSQBGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-18(2)14-15-28-27(34)26(24-13-12-19(3)36-24)32(20-8-7-9-21(16-20)35-4)25(33)17-31-23-11-6-5-10-22(23)29-30-31/h5-13,16,18,26H,14-15,17H2,1-4H3,(H,28,34).

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 489.58 g/mol, XLogP of 4.28, 10 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]-3-methoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 3198649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).