2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

C30H35N5O4 — CID 3195314

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (PubChem CID 3195314) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
• PubChem CID: 3195314
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
• SMILES: COc1ccc(OC)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccc(C)cc2)c1
• InChI: InChI=1S/C30H35N5O4/c1-20(2)16-17-31-30(37)29(22-12-10-21(3)11-13-22)35(26-18-23(38-4)14-15-27(26)39-5)28(36)19-34-25-9-7-6-8-24(25)32-33-34/h6-15,18,20,29H,16-17,19H2,1-5H3,(H,31,37)
• InChIKey: SULAWHWYRXLRSE-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.69
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]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (CID 3195314) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is COc1ccc(OC)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccc(C)cc2)c1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?

The InChIKey is SULAWHWYRXLRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-20(2)16-17-31-30(37)29(22-12-10-21(3)11-13-22)35(26-18-23(38-4)14-15-27(26)39-5)28(36)19-34-25-9-7-6-8-24(25)32-33-34/h6-15,18,20,29H,16-17,19H2,1-5H3,(H,31,37).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide has a molecular weight of 529.64 g/mol, XLogP of 4.69, 11 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]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 3195314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).