2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide

C32H36N6O2 — CID 43820279

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 43820279) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 43820279
• Molecular Formula: C32H36N6O2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.29
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)Nc2ccc(N(C)C)cc2)C2CC=CCC2)cc1
• InChI: InChI=1S/C32H36N6O2/c1-23-13-15-24(16-14-23)21-37(30(39)22-38-29-12-8-7-11-28(29)34-35-38)31(25-9-5-4-6-10-25)32(40)33-26-17-19-27(20-18-26)36(2)3/h4-5,7-8,11-20,25,31H,6,9-10,21-22H2,1-3H3,(H,33,40)
• InChIKey: MFDGFBXQPJEXGE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide (CID 43820279) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide is Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)Nc2ccc(N(C)C)cc2)C2CC=CCC2)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide?

The InChIKey is MFDGFBXQPJEXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-23-13-15-24(16-14-23)21-37(30(39)22-38-29-12-8-7-11-28(29)34-35-38)31(25-9-5-4-6-10-25)32(40)33-26-17-19-27(20-18-26)36(2)3/h4-5,7-8,11-20,25,31H,6,9-10,21-22H2,1-3H3,(H,33,40).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 536.68 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 43820279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).