2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide

C31H29N5O4 — CID 3197823

About 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide (PubChem CID 3197823) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 3197823
• Molecular Formula: C31H29N5O4
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.22
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)c1
• InChI: InChI=1S/C31H29N5O4/c1-39-24-17-18-28(40-2)25(19-24)30(31(38)32-20-22-11-5-3-6-12-22)36(23-13-7-4-8-14-23)29(37)21-35-27-16-10-9-15-26(27)33-34-35/h3-19,30H,20-21H2,1-2H3,(H,32,38)
• InChIKey: VWHRCMJMTMPBEZ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide (CID 3197823) is 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)c1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide?

The InChIKey is VWHRCMJMTMPBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4/c1-39-24-17-18-28(40-2)25(19-24)30(31(38)32-20-22-11-5-3-6-12-22)36(23-13-7-4-8-14-23)29(37)21-35-27-16-10-9-15-26(27)33-34-35/h3-19,30H,20-21H2,1-2H3,(H,32,38).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 535.60 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3197823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).