2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

C31H34N6O6 — CID 3191553

About 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191553) has the molecular formula C31H34N6O6 and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3191553
• Molecular Formula: C31H34N6O6
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.25
• IUPAC Name: 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)ccc1O
• InChI: InChI=1S/C31H34N6O6/c1-3-42-28-17-21(10-15-27(28)39)30(31(41)32-18-24-7-6-16-43-24)37(23-13-11-22(12-14-23)33-20(2)38)29(40)19-36-26-9-5-4-8-25(26)34-35-36/h4-5,8-15,17,24,30,39H,3,6-7,16,18-19H2,1-2H3,(H,32,41)(H,33,38)
• InChIKey: VCRWTQYKKQLCRK-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191553) is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)ccc1O.

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

The InChIKey is VCRWTQYKKQLCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O6/c1-3-42-28-17-21(10-15-27(28)39)30(31(41)32-18-24-7-6-16-43-24)37(23-13-11-22(12-14-23)33-20(2)38)29(40)19-36-26-9-5-4-8-25(26)34-35-36/h4-5,8-15,17,24,30,39H,3,6-7,16,18-19H2,1-2H3,(H,32,41)(H,33,38).

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

2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 586.65 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).