2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide

C34H36N4O4 — CID 91267308

About 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide

2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide (PubChem CID 91267308) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
• PubChem CID: 91267308
• Molecular Formula: C34H36N4O4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.27
• IUPAC Name: 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
• SMILES: C[C@H](NC(=O)CN1CCN(CC(O)COc2ccc3oc(-c4ccccc4)nc3c2)CC1)c1cccc2ccccc12
• InChI: InChI=1S/C34H36N4O4/c1-24(29-13-7-11-25-8-5-6-12-30(25)29)35-33(40)22-38-18-16-37(17-19-38)21-27(39)23-41-28-14-15-32-31(20-28)36-34(42-32)26-9-3-2-4-10-26/h2-15,20,24,27,39H,16-19,21-23H2,1H3,(H,35,40)/t24-,27?/m0/s1
• InChIKey: DLAXNEUZUBSGKK-BXXZMZEQSA-N
• XLogP: 4.88
• TPSA: 91.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?

The IUPAC name of 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide (CID 91267308) is 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide.

What is the SMILES notation for 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?

The canonical SMILES for 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide is C[C@H](NC(=O)CN1CCN(CC(O)COc2ccc3oc(-c4ccccc4)nc3c2)CC1)c1cccc2ccccc12.

What is the InChIKey of 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?

The InChIKey is DLAXNEUZUBSGKK-BXXZMZEQSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-24(29-13-7-11-25-8-5-6-12-30(25)29)35-33(40)22-38-18-16-37(17-19-38)21-27(39)23-41-28-14-15-32-31(20-28)36-34(42-32)26-9-3-2-4-10-26/h2-15,20,24,27,39H,16-19,21-23H2,1H3,(H,35,40)/t24-,27?/m0/s1.

What are the key properties of 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?

2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide has a molecular weight of 564.69 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide is sourced from PubChem (CID 91267308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).