2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide

C29H29N5O5 — CID 3191743

About 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide

2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191743) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3191743
• Molecular Formula: C29H29N5O5
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: Cc1ccccc1C(C(=O)NCC1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H29N5O5/c1-19-7-2-3-9-22(19)28(29(36)30-16-21-8-6-14-37-21)34(20-12-13-25-26(15-20)39-18-38-25)27(35)17-33-24-11-5-4-10-23(24)31-32-33/h2-5,7,9-13,15,21,28H,6,8,14,16-18H2,1H3,(H,30,36)
• InChIKey: ATDYOEGZTRVIGF-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191743) is 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide is Cc1ccccc1C(C(=O)NCC1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is ATDYOEGZTRVIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-19-7-2-3-9-22(19)28(29(36)30-16-21-8-6-14-37-21)34(20-12-13-25-26(15-20)39-18-38-25)27(35)17-33-24-11-5-4-10-23(24)31-32-33/h2-5,7,9-13,15,21,28H,6,8,14,16-18H2,1H3,(H,30,36).

What are the key properties of 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 527.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).