2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

C30H33N5O5 — CID 3191485

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191485) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3191485
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: CCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1
• InChI: InChI=1S/C30H33N5O5/c1-3-39-23-15-13-21(14-16-23)29(30(37)31-19-25-10-7-17-40-25)35(22-8-6-9-24(18-22)38-2)28(36)20-34-27-12-5-4-11-26(27)32-33-34/h4-6,8-9,11-16,18,25,29H,3,7,10,17,19-20H2,1-2H3,(H,31,37)
• InChIKey: LZWCRHKESQYHFM-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191485) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is CCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1.

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

The InChIKey is LZWCRHKESQYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-3-39-23-15-13-21(14-16-23)29(30(37)31-19-25-10-7-17-40-25)35(22-8-6-9-24(18-22)38-2)28(36)20-34-27-12-5-4-11-26(27)32-33-34/h4-6,8-9,11-16,18,25,29H,3,7,10,17,19-20H2,1-2H3,(H,31,37).

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 543.62 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).