N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide

C29H35N5O2 — CID 17117403

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

N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 17117403) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide
• PubChem CID: 17117403
• Molecular Formula: C29H35N5O2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.28
• IUPAC Name: N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide
• SMILES: CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C(C)C)cc4)cc3n2)c(C)c1
• InChI: InChI=1S/C29H35N5O2/c1-7-33(8-2)23-11-14-28(21(6)15-23)34-31-26-16-20(5)25(17-27(26)32-34)30-29(35)18-36-24-12-9-22(10-13-24)19(3)4/h9-17,19H,7-8,18H2,1-6H3,(H,30,35)
• InChIKey: DITQWGGSZCCUJW-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	6.02
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 N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide (CID 17117403) is N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide.

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

The canonical SMILES for N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C(C)C)cc4)cc3n2)c(C)c1.

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

The InChIKey is DITQWGGSZCCUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-7-33(8-2)23-11-14-28(21(6)15-23)34-31-26-16-20(5)25(17-27(26)32-34)30-29(35)18-36-24-12-9-22(10-13-24)19(3)4/h9-17,19H,7-8,18H2,1-6H3,(H,30,35).

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

N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 485.63 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 17117403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).