2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide

C30H38ClN3O3 — CID 168791153

About 2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide

2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide (PubChem CID 168791153) has the molecular formula C30H38ClN3O3 and a molecular weight of 524.11 g/mol. Its IUPAC name is 2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide
• PubChem CID: 168791153
• Molecular Formula: C30H38ClN3O3
• Molecular Weight: 524.11 g/mol
• Exact Mass: 523.26
• IUPAC Name: 2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide
• SMILES: CC(C)(O)C#Cc1cc(C(C)(C)C)ccc1N(C(=O)CCl)C(C(=O)NC1CCCCC1)c1cccnc1
• InChI: InChI=1S/C30H38ClN3O3/c1-29(2,3)23-13-14-25(21(18-23)15-16-30(4,5)37)34(26(35)19-31)27(22-10-9-17-32-20-22)28(36)33-24-11-7-6-8-12-24/h9-10,13-14,17-18,20,24,27,37H,6-8,11-12,19H2,1-5H3,(H,33,36)
• InChIKey: QWULOLVRKMIQMB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.11
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide?

The IUPAC name of 2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide (CID 168791153) is 2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide.

What is the SMILES notation for 2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide?

The canonical SMILES for 2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide is CC(C)(O)C#Cc1cc(C(C)(C)C)ccc1N(C(=O)CCl)C(C(=O)NC1CCCCC1)c1cccnc1.

What is the InChIKey of 2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide?

The InChIKey is QWULOLVRKMIQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O3/c1-29(2,3)23-13-14-25(21(18-23)15-16-30(4,5)37)34(26(35)19-31)27(22-10-9-17-32-20-22)28(36)33-24-11-7-6-8-12-24/h9-10,13-14,17-18,20,24,27,37H,6-8,11-12,19H2,1-5H3,(H,33,36).

What are the key properties of 2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide?

2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide has a molecular weight of 524.11 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 168791153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).