2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide

C32H31N5O3 — CID 3197816

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide (PubChem CID 3197816) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 3197816
• Molecular Formula: C32H31N5O3
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cc(C)ccc2C)c1
• InChI: InChI=1S/C32H31N5O3/c1-22-16-17-23(2)29(18-22)37(30(38)21-36-28-15-8-7-14-27(28)34-35-36)31(25-12-9-13-26(19-25)40-3)32(39)33-20-24-10-5-4-6-11-24/h4-19,31H,20-21H2,1-3H3,(H,33,39)
• InChIKey: YVZBBSCSWHMPAI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide (CID 3197816) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide is COc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cc(C)ccc2C)c1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide?

The InChIKey is YVZBBSCSWHMPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-22-16-17-23(2)29(18-22)37(30(38)21-36-28-15-8-7-14-27(28)34-35-36)31(25-12-9-13-26(19-25)40-3)32(39)33-20-24-10-5-4-6-11-24/h4-19,31H,20-21H2,1-3H3,(H,33,39).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 533.63 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3197816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).