N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide

C27H28N2O2 — CID 4529870

About N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide (PubChem CID 4529870) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide
• PubChem CID: 4529870
• Molecular Formula: C27H28N2O2
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.22
• IUPAC Name: N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(C)cc4C)c3)nc2c1
• InChI: InChI=1S/C27H28N2O2/c1-6-17(3)20-10-12-25-24(14-20)29-27(31-25)21-9-8-18(4)23(15-21)28-26(30)22-11-7-16(2)13-19(22)5/h7-15,17H,6H2,1-5H3,(H,28,30)
• InChIKey: WBPMPTWUPSKDAP-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide?

The IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide (CID 4529870) is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide.

What is the SMILES notation for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide?

The canonical SMILES for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide is CCC(C)c1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(C)cc4C)c3)nc2c1.

What is the InChIKey of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide?

The InChIKey is WBPMPTWUPSKDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-6-17(3)20-10-12-25-24(14-20)29-27(31-25)21-9-8-18(4)23(15-21)28-26(30)22-11-7-16(2)13-19(22)5/h7-15,17H,6H2,1-5H3,(H,28,30).

What are the key properties of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide?

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide has a molecular weight of 412.53 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 4529870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).