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

C30H35N5O5 — CID 3196073

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 3196073) 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-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 3196073
• 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-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1
• InChI: InChI=1S/C30H35N5O5/c1-7-30(2,3)31-29(37)27(22-14-11-17-25(39-5)28(22)40-6)35(20-12-10-13-21(18-20)38-4)26(36)19-34-24-16-9-8-15-23(24)32-33-34/h8-18,27H,7,19H2,1-6H3,(H,31,37)
• InChIKey: KSSXZEMTSKGBPH-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.54
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-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 3196073) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1.

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

The InChIKey is KSSXZEMTSKGBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-7-30(2,3)31-29(37)27(22-14-11-17-25(39-5)28(22)40-6)35(20-12-10-13-21(18-20)38-4)26(36)19-34-24-16-9-8-15-23(24)32-33-34/h8-18,27H,7,19H2,1-6H3,(H,31,37).

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 545.64 g/mol, XLogP of 4.54, 11 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-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 3196073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).