2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol

C37H55N7O4 — CID 58693447

About 2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 58693447) has the molecular formula C37H55N7O4 and a molecular weight of 661.89 g/mol. Its IUPAC name is 2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol
• PubChem CID: 58693447
• Molecular Formula: C37H55N7O4
• Molecular Weight: 661.89 g/mol
• Exact Mass: 661.43
• IUPAC Name: 2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol
• SMILES: CCC(C)(C)c1ccc(OC(C)OCNCC(C)c2nc3n(n2)N=C(C)/C3=N\c2ccc(N(CCO)CCO)cc2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C37H55N7O4/c1-10-36(6,7)28-12-17-32(31(22-28)37(8,9)11-2)48-27(5)47-24-38-23-25(3)34-40-35-33(26(4)41-44(35)42-34)39-29-13-15-30(16-14-29)43(18-20-45)19-21-46/h12-17,22,25,27,38,45-46H,10-11,18-21,23-24H2,1-9H3/b39-33+
• InChIKey: SJUDMBBRWODROA-YQOUJOJOSA-N
• XLogP: 5.89
• TPSA: 129.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.89
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol?

The IUPAC name of 2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol (CID 58693447) is 2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol.

What is the SMILES notation for 2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol?

The canonical SMILES for 2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol is CCC(C)(C)c1ccc(OC(C)OCNCC(C)c2nc3n(n2)N=C(C)/C3=N\c2ccc(N(CCO)CCO)cc2)c(C(C)(C)CC)c1.

What is the InChIKey of 2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol?

The InChIKey is SJUDMBBRWODROA-YQOUJOJOSA-N. The full InChI is InChI=1S/C37H55N7O4/c1-10-36(6,7)28-12-17-32(31(22-28)37(8,9)11-2)48-27(5)47-24-38-23-25(3)34-40-35-33(26(4)41-44(35)42-34)39-29-13-15-30(16-14-29)43(18-20-45)19-21-46/h12-17,22,25,27,38,45-46H,10-11,18-21,23-24H2,1-9H3/b39-33+.

What are the key properties of 2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol?

2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 661.89 g/mol, XLogP of 5.89, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[1-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethoxymethylamino]propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 58693447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).