2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde

C26H34F3N5O3 — CID 163393345

About 2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde

2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde (PubChem CID 163393345) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde.

Molecular Properties

• Compound Name: 2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde
• PubChem CID: 163393345
• Molecular Formula: C26H34F3N5O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.26
• IUPAC Name: 2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde
• SMILES: CNCCOCCOCCN.Cn1cnc(-c2cc(C=O)ccc2NCc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C19H16F3N3O.C7H18N2O2/c1-25-10-18(24-12-25)16-8-14(11-26)4-7-17(16)23-9-13-2-5-15(6-3-13)19(20,21)22;1-9-3-5-11-7-6-10-4-2-8/h2-8,10-12,23H,9H2,1H3;9H,2-8H2,1H3
• InChIKey: QCVPEEJEPCNNQD-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde?

The IUPAC name of 2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde (CID 163393345) is 2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde.

What is the SMILES notation for 2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde?

The canonical SMILES for 2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde is CNCCOCCOCCN.Cn1cnc(-c2cc(C=O)ccc2NCc2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde?

The InChIKey is QCVPEEJEPCNNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O.C7H18N2O2/c1-25-10-18(24-12-25)16-8-14(11-26)4-7-17(16)23-9-13-2-5-15(6-3-13)19(20,21)22;1-9-3-5-11-7-6-10-4-2-8/h2-8,10-12,23H,9H2,1H3;9H,2-8H2,1H3.

What are the key properties of 2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde?

2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde has a molecular weight of 521.58 g/mol, XLogP of 3.73, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde is sourced from PubChem (CID 163393345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).