2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol

C22H27N3O3 — CID 70704805

About 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol

2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 70704805) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 70704805
• Molecular Formula: C22H27N3O3
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.21
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• SMILES: COc1ccc(CN2CCN(c3nc4ccccc4o3)CC2CCO)cc1C
• InChI: InChI=1S/C22H27N3O3/c1-16-13-17(7-8-20(16)27-2)14-24-10-11-25(15-18(24)9-12-26)22-23-19-5-3-4-6-21(19)28-22/h3-8,13,18,26H,9-12,14-15H2,1-2H3
• InChIKey: RTIXGVPVPHOJBP-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 61.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol (CID 70704805) is 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(c3nc4ccccc4o3)CC2CCO)cc1C.

What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol?

The InChIKey is RTIXGVPVPHOJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-13-17(7-8-20(16)27-2)14-24-10-11-25(15-18(24)9-12-26)22-23-19-5-3-4-6-21(19)28-22/h3-8,13,18,26H,9-12,14-15H2,1-2H3.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol?

2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 381.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 70704805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).