2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide

C33H34N6O4 — CID 4174248

About 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 4174248) has the molecular formula C33H34N6O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 4174248
• Molecular Formula: C33H34N6O4
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.26
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: COc1ccc(C(C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1OC
• InChI: InChI=1S/C33H34N6O4/c1-37(2)26-17-15-25(16-18-26)34-33(41)32(24-14-19-29(42-3)30(20-24)43-4)38(21-23-10-6-5-7-11-23)31(40)22-39-28-13-9-8-12-27(28)35-36-39/h5-20,32H,21-22H2,1-4H3,(H,34,41)
• InChIKey: UNSWWZRWENGKEX-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide (CID 4174248) is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide.

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

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide is COc1ccc(C(C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1OC.

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

The InChIKey is UNSWWZRWENGKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4/c1-37(2)26-17-15-25(16-18-26)34-33(41)32(24-14-19-29(42-3)30(20-24)43-4)38(21-23-10-6-5-7-11-23)31(40)22-39-28-13-9-8-12-27(28)35-36-39/h5-20,32H,21-22H2,1-4H3,(H,34,41).

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

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 578.67 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 4174248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).