(2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol

C31H40N2O4 — CID 30734616

About (2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol

(2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol (PubChem CID 30734616) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is (2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
• PubChem CID: 30734616
• Molecular Formula: C31H40N2O4
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.30
• IUPAC Name: (2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
• SMILES: COc1ccc(OCCN2CCN(C[C@@H](O)COc3ccc(C(C)(C)c4ccccc4)cc3)CC2)cc1
• InChI: InChI=1S/C31H40N2O4/c1-31(2,25-7-5-4-6-8-25)26-9-11-30(12-10-26)37-24-27(34)23-33-19-17-32(18-20-33)21-22-36-29-15-13-28(35-3)14-16-29/h4-16,27,34H,17-24H2,1-3H3/t27-/m1/s1
• InChIKey: FAWGVENOIUZTPR-HHHXNRCGSA-N
• XLogP: 4.46
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?

The IUPAC name of (2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol (CID 30734616) is (2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol.

What is the SMILES notation for (2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?

The canonical SMILES for (2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol is COc1ccc(OCCN2CCN(C[C@@H](O)COc3ccc(C(C)(C)c4ccccc4)cc3)CC2)cc1.

What is the InChIKey of (2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?

The InChIKey is FAWGVENOIUZTPR-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-31(2,25-7-5-4-6-8-25)26-9-11-30(12-10-26)37-24-27(34)23-33-19-17-32(18-20-33)21-22-36-29-15-13-28(35-3)14-16-29/h4-16,27,34H,17-24H2,1-3H3/t27-/m1/s1.

What are the key properties of (2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?

(2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol has a molecular weight of 504.67 g/mol, XLogP of 4.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 30734616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).