2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene

C25H43N3O3 — CID 145351309

About 2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene

2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene (PubChem CID 145351309) has the molecular formula C25H43N3O3 and a molecular weight of 433.64 g/mol. Its IUPAC name is 2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene.

Molecular Properties

• Compound Name: 2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene
• PubChem CID: 145351309
• Molecular Formula: C25H43N3O3
• Molecular Weight: 433.64 g/mol
• Exact Mass: 433.33
• IUPAC Name: 2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene
• SMILES: C/C(N)=N\c1cc(OC(C)(C)C(=O)O)ccc1N(CC(C)C)CC(C)C.CC=C(C)C
• InChI: InChI=1S/C20H33N3O3.C5H10/c1-13(2)11-23(12-14(3)4)18-9-8-16(10-17(18)22-15(5)21)26-20(6,7)19(24)25;1-4-5(2)3/h8-10,13-14H,11-12H2,1-7H3,(H2,21,22)(H,24,25);4H,1-3H3
• InChIKey: ARDKJKSBTNRDMJ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 88.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene?

The IUPAC name of 2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene (CID 145351309) is 2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene.

What is the SMILES notation for 2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene?

The canonical SMILES for 2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene is C/C(N)=N\c1cc(OC(C)(C)C(=O)O)ccc1N(CC(C)C)CC(C)C.CC=C(C)C.

What is the InChIKey of 2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene?

The InChIKey is ARDKJKSBTNRDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.C5H10/c1-13(2)11-23(12-14(3)4)18-9-8-16(10-17(18)22-15(5)21)26-20(6,7)19(24)25;1-4-5(2)3/h8-10,13-14H,11-12H2,1-7H3,(H2,21,22)(H,24,25);4H,1-3H3.

What are the key properties of 2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene?

2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene has a molecular weight of 433.64 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-aminoethylideneamino)-4-[bis(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid;2-methylbut-2-ene is sourced from PubChem (CID 145351309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).