1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

C30H35N3O4 — CID 54563507

About 1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol (PubChem CID 54563507) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
• PubChem CID: 54563507
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: 1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
• SMILES: COCCc1ccc(OCC(O)CN(CCOc2ccc(-n3ccnc3)cc2)Cc2ccccc2)cc1
• InChI: InChI=1S/C30H35N3O4/c1-35-19-15-25-7-11-30(12-8-25)37-23-28(34)22-32(21-26-5-3-2-4-6-26)18-20-36-29-13-9-27(10-14-29)33-17-16-31-24-33/h2-14,16-17,24,28,34H,15,18-23H2,1H3
• InChIKey: ZSFMVLHNTLDDEO-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?

The IUPAC name of 1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol (CID 54563507) is 1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol.

What is the SMILES notation for 1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?

The canonical SMILES for 1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol is COCCc1ccc(OCC(O)CN(CCOc2ccc(-n3ccnc3)cc2)Cc2ccccc2)cc1.

What is the InChIKey of 1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?

The InChIKey is ZSFMVLHNTLDDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-35-19-15-25-7-11-30(12-8-25)37-23-28(34)22-32(21-26-5-3-2-4-6-26)18-20-36-29-13-9-27(10-14-29)33-17-16-31-24-33/h2-14,16-17,24,28,34H,15,18-23H2,1H3.

What are the key properties of 1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?

1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol has a molecular weight of 501.63 g/mol, XLogP of 4.38, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 54563507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).