2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

C30H31N5O6 — CID 3191560

About 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191560) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3191560
• Molecular Formula: C30H31N5O6
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.23
• IUPAC Name: 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: COc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O
• InChI: InChI=1S/C30H31N5O6/c1-19(36)20-9-12-22(13-10-20)35(28(38)18-34-25-8-4-3-7-24(25)32-33-34)29(21-11-14-26(37)27(16-21)40-2)30(39)31-17-23-6-5-15-41-23/h3-4,7-14,16,23,29,37H,5-6,15,17-18H2,1-2H3,(H,31,39)
• InChIKey: PBFVSIMQDGEZIA-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 135.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191560) is 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O.

What is the InChIKey of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is PBFVSIMQDGEZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-19(36)20-9-12-22(13-10-20)35(28(38)18-34-25-8-4-3-7-24(25)32-33-34)29(21-11-14-26(37)27(16-21)40-2)30(39)31-17-23-6-5-15-41-23/h3-4,7-14,16,23,29,37H,5-6,15,17-18H2,1-2H3,(H,31,39).

What are the key properties of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?

2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 557.61 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).