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

C30H32N6O5 — CID 3191728

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

2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191728) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3191728
• Molecular Formula: C30H32N6O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.24
• IUPAC Name: 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1
• InChI: InChI=1S/C30H32N6O5/c1-20(37)32-22-12-14-23(15-13-22)36(28(38)19-35-27-11-4-3-10-26(27)33-34-35)29(21-7-5-8-24(17-21)40-2)30(39)31-18-25-9-6-16-41-25/h3-5,7-8,10-15,17,25,29H,6,9,16,18-19H2,1-2H3,(H,31,39)(H,32,37)
• InChIKey: PFLVVEJGYCXRAT-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191728) is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1.

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

The InChIKey is PFLVVEJGYCXRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-20(37)32-22-12-14-23(15-13-22)36(28(38)19-35-27-11-4-3-10-26(27)33-34-35)29(21-7-5-8-24(17-21)40-2)30(39)31-18-25-9-6-16-41-25/h3-5,7-8,10-15,17,25,29H,6,9,16,18-19H2,1-2H3,(H,31,39)(H,32,37).

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

2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 556.62 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).