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

C31H35N5O4 — CID 3197945

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

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide (PubChem CID 3197945) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide
• PubChem CID: 3197945
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide
• SMILES: COc1cccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c1OC
• InChI: InChI=1S/C31H35N5O4/c1-39-27-19-11-16-24(30(27)40-2)29(31(38)32-23-14-7-4-8-15-23)35(20-22-12-5-3-6-13-22)28(37)21-36-26-18-10-9-17-25(26)33-34-36/h3,5-6,9-13,16-19,23,29H,4,7-8,14-15,20-21H2,1-2H3,(H,32,38)
• InChIKey: QGAIHSORFJTRRY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide (CID 3197945) is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide is COc1cccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c1OC.

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

The InChIKey is QGAIHSORFJTRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-39-27-19-11-16-24(30(27)40-2)29(31(38)32-23-14-7-4-8-15-23)35(20-22-12-5-3-6-13-22)28(37)21-36-26-18-10-9-17-25(26)33-34-36/h3,5-6,9-13,16-19,23,29H,4,7-8,14-15,20-21H2,1-2H3,(H,32,38).

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

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide has a molecular weight of 541.65 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3197945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).