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C₂₈H₃₄N₄O₂CAS 926927-61-9458.61 g/mol

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Alkene Amide Amidine

Properties

Molecular formula: C₂₈H₃₄N₄O₂
Molar mass: 458.61 g/mol
Exact mass: 458.2682 Da
logP: 5.01Crippen estimate
Polar surface area: 79.0 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

926927-61-9

SMILES

CCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N4CCCC4)N=C(C1)N

InChIKey

QSPOQCXMGPDIHI-UHFFFAOYSA-N

InChI

InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.17 (d, J = 7.7 Hz, 2H), 7.83 (d, J = 7.7 Hz, 2H), 7.44 (d, J = 7.7 Hz, 1H), 7.33 (s, 1H), 7.04 (m, J = 1.6 Hz, 1H), 7.03 (m, J = 7.7, 1.6 Hz, 1H), 3.51 (s, 2H), 3.41 (t, J = 7.0 Hz, 4H), 3.28 (t, J = 7.0 Hz, 4H), 1.91 (t, J = 7.0 Hz, 4H), 1.55 (sext, J = 7.0 Hz, 4H), 1.20 (br s, 2H), 0.86 (t, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.3, 165.8, 162.0, 150.2, 144.8, 141.4, 133.2, 132.4, 130.9, 128.9, 127.7, 127.4, 127.3, 124.8, 119.7, 51.7, 45.0, 34.7, 25.0, 23.3, 11.4.

[M + H]+

[M + H]+ Calcd for C28H35N4O2 459.2755

[M + Na]+

[M + Na]+ Calcd for C28H34N4NaO2 481.2574

[M − H]−

[M − H]− Calcd for C28H33N4O2 457.2609

Elemental analysis

Anal. Calcd for C28H34N4O2: C, 73.33; H, 7.47; N, 12.22.