2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide

C27H28N2O3 — CID 54858713

About 2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide

2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide (PubChem CID 54858713) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
• PubChem CID: 54858713
• Molecular Formula: C27H28N2O3
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.21
• IUPAC Name: 2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
• SMILES: Cc1ccc(OCC(=O)Nc2ccc(Cc3nc4cc(C(C)C)ccc4o3)cc2)c(C)c1
• InChI: InChI=1S/C27H28N2O3/c1-17(2)21-8-12-25-23(15-21)29-27(32-25)14-20-6-9-22(10-7-20)28-26(30)16-31-24-11-5-18(3)13-19(24)4/h5-13,15,17H,14,16H2,1-4H3,(H,28,30)
• InChIKey: SQIRVJACFFYEKU-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide (CID 54858713) is 2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide?

The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide is Cc1ccc(OCC(=O)Nc2ccc(Cc3nc4cc(C(C)C)ccc4o3)cc2)c(C)c1.

What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide?

The InChIKey is SQIRVJACFFYEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-17(2)21-8-12-25-23(15-21)29-27(32-25)14-20-6-9-22(10-7-20)28-26(30)16-31-24-11-5-18(3)13-19(24)4/h5-13,15,17H,14,16H2,1-4H3,(H,28,30).

What are the key properties of 2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide?

2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide has a molecular weight of 428.53 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylphenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 54858713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).