2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide

C27H30ClN5O2 — CID 23099238

About 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide

2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide (PubChem CID 23099238) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide
• PubChem CID: 23099238
• Molecular Formula: C27H30ClN5O2
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.21
• IUPAC Name: 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide
• SMILES: CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4c(C)cc(C)cc4Cl)cc3n2)cc1
• InChI: InChI=1S/C27H30ClN5O2/c1-6-32(7-2)20-8-10-21(11-9-20)33-30-24-14-18(4)23(15-25(24)31-33)29-26(34)16-35-27-19(5)12-17(3)13-22(27)28/h8-15H,6-7,16H2,1-5H3,(H,29,34)
• InChIKey: RCVBDTBKEGLVEP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	5.86
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'}

Frequently Asked Questions

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

The IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide (CID 23099238) is 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide.

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

The canonical SMILES for 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4c(C)cc(C)cc4Cl)cc3n2)cc1.

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

The InChIKey is RCVBDTBKEGLVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-6-32(7-2)20-8-10-21(11-9-20)33-30-24-14-18(4)23(15-25(24)31-33)29-26(34)16-35-27-19(5)12-17(3)13-22(27)28/h8-15H,6-7,16H2,1-5H3,(H,29,34).

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

2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide has a molecular weight of 492.02 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide is sourced from PubChem (CID 23099238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).