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

C32H37N5O6 — CID 3181738

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 3181738) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 3181738
• Molecular Formula: C32H37N5O6
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1cc(OC)cc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C32H37N5O6/c1-40-24-17-23(18-25(19-24)41-2)37(30(38)20-36-27-13-9-8-12-26(27)34-35-36)31(32(39)33-22-10-6-5-7-11-22)21-14-15-28(42-3)29(16-21)43-4/h8-9,12-19,22,31H,5-7,10-11,20H2,1-4H3,(H,33,39)
• InChIKey: ZMNWUWAWZFJMAA-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (CID 3181738) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is COc1cc(OC)cc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1.

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

The InChIKey is ZMNWUWAWZFJMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O6/c1-40-24-17-23(18-25(19-24)41-2)37(30(38)20-36-27-13-9-8-12-26(27)34-35-36)31(32(39)33-22-10-6-5-7-11-22)21-14-15-28(42-3)29(16-21)43-4/h8-9,12-19,22,31H,5-7,10-11,20H2,1-4H3,(H,33,39).

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 587.68 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3181738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).