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

C31H35N5O4 — CID 3198196

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide (PubChem CID 3198196) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide
• PubChem CID: 3198196
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide
• SMILES: COc1cc(OC)cc(C(C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)cc2C)c1
• InChI: InChI=1S/C31H35N5O4/c1-20-13-14-27(21(2)15-20)36(29(37)19-35-28-12-8-7-11-26(28)33-34-35)30(31(38)32-23-9-5-6-10-23)22-16-24(39-3)18-25(17-22)40-4/h7-8,11-18,23,30H,5-6,9-10,19H2,1-4H3,(H,32,38)
• InChIKey: POMRBILFIKRZED-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.90
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]-2,4-dimethylanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide (CID 3198196) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide is COc1cc(OC)cc(C(C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)cc2C)c1.

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

The InChIKey is POMRBILFIKRZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-20-13-14-27(21(2)15-20)36(29(37)19-35-28-12-8-7-11-26(28)33-34-35)30(31(38)32-23-9-5-6-10-23)22-16-24(39-3)18-25(17-22)40-4/h7-8,11-18,23,30H,5-6,9-10,19H2,1-4H3,(H,32,38).

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 541.65 g/mol, XLogP of 4.90, 9 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]-2,4-dimethylanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3198196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).