2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide

C30H34FN5O4 — CID 3198490

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide (PubChem CID 3198490) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 3198490
• Molecular Formula: C30H34FN5O4
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide
• SMILES: CCOc1ccc(C(C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)cc1OC
• InChI: InChI=1S/C30H34FN5O4/c1-5-40-26-14-13-21(17-27(26)39-4)29(30(38)32-16-15-20(2)3)36(23-10-8-9-22(31)18-23)28(37)19-35-25-12-7-6-11-24(25)33-34-35/h6-14,17-18,20,29H,5,15-16,19H2,1-4H3,(H,32,38)
• InChIKey: NESUEZFHFARCFR-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	4.91
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-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide (CID 3198490) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide is CCOc1ccc(C(C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)cc1OC.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide?

The InChIKey is NESUEZFHFARCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-5-40-26-14-13-21(17-27(26)39-4)29(30(38)32-16-15-20(2)3)36(23-10-8-9-22(31)18-23)28(37)19-35-25-12-7-6-11-24(25)33-34-35/h6-14,17-18,20,29H,5,15-16,19H2,1-4H3,(H,32,38).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 547.63 g/mol, XLogP of 4.91, 12 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-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3198490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).