N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide

C31H27N5O4 — CID 43820557

About N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide (PubChem CID 43820557) has the molecular formula C31H27N5O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide
• PubChem CID: 43820557
• Molecular Formula: C31H27N5O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.21
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide
• SMILES: Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1
• InChI: InChI=1S/C31H27N5O4/c1-21-11-13-22(14-12-21)18-35(29(37)19-36-26-10-6-5-9-25(26)33-34-36)30(23-7-3-2-4-8-23)31(38)32-24-15-16-27-28(17-24)40-20-39-27/h2-17,30H,18-20H2,1H3,(H,32,38)
• InChIKey: VVFVCPLZWYASGC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide (CID 43820557) is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide is Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide?

The InChIKey is VVFVCPLZWYASGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O4/c1-21-11-13-22(14-12-21)18-35(29(37)19-36-26-10-6-5-9-25(26)33-34-36)30(23-7-3-2-4-8-23)31(38)32-24-15-16-27-28(17-24)40-20-39-27/h2-17,30H,18-20H2,1H3,(H,32,38).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide?

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide has a molecular weight of 533.59 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide is sourced from PubChem (CID 43820557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).