2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide

C20H22Cl3N5O — CID 17111135

About 2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide

2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide (PubChem CID 17111135) has the molecular formula C20H22Cl3N5O and a molecular weight of 454.79 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
• PubChem CID: 17111135
• Molecular Formula: C20H22Cl3N5O
• Molecular Weight: 454.79 g/mol
• Exact Mass: 453.09
• IUPAC Name: 2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
• SMILES: CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)C(Cl)(Cl)Cl)cc3n2)c(C)c1
• InChI: InChI=1S/C20H22Cl3N5O/c1-5-27(6-2)14-7-8-18(13(4)9-14)28-25-16-10-12(3)15(11-17(16)26-28)24-19(29)20(21,22)23/h7-11H,5-6H2,1-4H3,(H,24,29)
• InChIKey: RABSEJTVINJJEX-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.79
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide (CID 17111135) is 2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)C(Cl)(Cl)Cl)cc3n2)c(C)c1.

What is the InChIKey of 2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide?

The InChIKey is RABSEJTVINJJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3N5O/c1-5-27(6-2)14-7-8-18(13(4)9-14)28-25-16-10-12(3)15(11-17(16)26-28)24-19(29)20(21,22)23/h7-11H,5-6H2,1-4H3,(H,24,29).

What are the key properties of 2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide?

2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide has a molecular weight of 454.79 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide is sourced from PubChem (CID 17111135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).