[2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate

C27H26N2O5 — CID 46100578

About [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate

[2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate (PubChem CID 46100578) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

• Compound Name: [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate
• PubChem CID: 46100578
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate
• SMILES: COc1ccc(CN(Cc2nc3cc(C)ccc3o2)C(=O)C(OC(C)=O)c2ccccc2)cc1
• InChI: InChI=1S/C27H26N2O5/c1-18-9-14-24-23(15-18)28-25(34-24)17-29(16-20-10-12-22(32-3)13-11-20)27(31)26(33-19(2)30)21-7-5-4-6-8-21/h4-15,26H,16-17H2,1-3H3
• InChIKey: XVUCUHFLJJLAGA-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate?

The IUPAC name of [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate (CID 46100578) is [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate.

What is the SMILES notation for [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate?

The canonical SMILES for [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate is COc1ccc(CN(Cc2nc3cc(C)ccc3o2)C(=O)C(OC(C)=O)c2ccccc2)cc1.

What is the InChIKey of [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate?

The InChIKey is XVUCUHFLJJLAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18-9-14-24-23(15-18)28-25(34-24)17-29(16-20-10-12-22(32-3)13-11-20)27(31)26(33-19(2)30)21-7-5-4-6-8-21/h4-15,26H,16-17H2,1-3H3.

What are the key properties of [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate?

[2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate has a molecular weight of 458.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 46100578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).