2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide

C26H29ClN6O2 — CID 3198734

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 3198734) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
• PubChem CID: 3198734
• Molecular Formula: C26H29ClN6O2
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.20
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H29ClN6O2/c1-5-26(2,3)28-25(35)24(22-11-8-16-31(22)4)33(19-14-12-18(27)13-15-19)23(34)17-32-21-10-7-6-9-20(21)29-30-32/h6-16,24H,5,17H2,1-4H3,(H,28,35)
• InChIKey: ZAMBJZJZZPXSMH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (CID 3198734) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?

The InChIKey is ZAMBJZJZZPXSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-5-26(2,3)28-25(35)24(22-11-8-16-31(22)4)33(19-14-12-18(27)13-15-19)23(34)17-32-21-10-7-6-9-20(21)29-30-32/h6-16,24H,5,17H2,1-4H3,(H,28,35).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 493.01 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 3198734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).