2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide

C28H32N6O3 — CID 3198532

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide (PubChem CID 3198532) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
• PubChem CID: 3198532
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
• SMILES: CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCC(C)C)c1cccnc1
• InChI: InChI=1S/C28H32N6O3/c1-4-37-25-14-8-7-13-24(25)34(26(35)19-33-23-12-6-5-11-22(23)31-32-33)27(21-10-9-16-29-18-21)28(36)30-17-15-20(2)3/h5-14,16,18,20,27H,4,15,17,19H2,1-3H3,(H,30,36)
• InChIKey: NFSIXIDASAOKDP-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 102.24 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	500.60
LogP ≤ 5	4.16
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]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide (CID 3198532) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide is CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCC(C)C)c1cccnc1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?

The InChIKey is NFSIXIDASAOKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-4-37-25-14-8-7-13-24(25)34(26(35)19-33-23-12-6-5-11-22(23)31-32-33)27(21-10-9-16-29-18-21)28(36)30-17-15-20(2)3/h5-14,16,18,20,27H,4,15,17,19H2,1-3H3,(H,30,36).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide has a molecular weight of 500.60 g/mol, XLogP of 4.16, 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]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3198532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).