2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide

C30H35N5O5 — CID 3198449

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide (PubChem CID 3198449) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 3198449
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
• SMILES: COc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C30H35N5O5/c1-20(2)15-16-31-30(37)29(21-13-14-26(39-4)27(17-21)40-5)35(22-9-8-10-23(18-22)38-3)28(36)19-34-25-12-7-6-11-24(25)32-33-34/h6-14,17-18,20,29H,15-16,19H2,1-5H3,(H,31,37)
• InChIKey: HJFJNSLZADYVGD-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide (CID 3198449) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide is COc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)c1.

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

The InChIKey is HJFJNSLZADYVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-20(2)15-16-31-30(37)29(21-13-14-26(39-4)27(17-21)40-5)35(22-9-8-10-23(18-22)38-3)28(36)19-34-25-12-7-6-11-24(25)32-33-34/h6-14,17-18,20,29H,15-16,19H2,1-5H3,(H,31,37).

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 545.64 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3198449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).