3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide

C24H32N4O2 — CID 155728683

About 3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide

3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide (PubChem CID 155728683) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide
• PubChem CID: 155728683
• Molecular Formula: C24H32N4O2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.25
• IUPAC Name: 3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide
• SMILES: CC/C=C(/ON=C(C)C)C(C)/N=C(\N)c1cc(-c2ccc(C)cn2)cc(OC)c1C
• InChI: InChI=1S/C24H32N4O2/c1-8-9-22(30-28-15(2)3)18(6)27-24(25)20-12-19(13-23(29-7)17(20)5)21-11-10-16(4)14-26-21/h9-14,18H,8H2,1-7H3,(H2,25,27)/b22-9+
• InChIKey: SOFIWRQOYPRHGC-LSFURLLWSA-N
• XLogP: 5.17
• TPSA: 82.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide?

The IUPAC name of 3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide (CID 155728683) is 3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide.

What is the SMILES notation for 3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide?

The canonical SMILES for 3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide is CC/C=C(/ON=C(C)C)C(C)/N=C(\N)c1cc(-c2ccc(C)cn2)cc(OC)c1C.

What is the InChIKey of 3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide?

The InChIKey is SOFIWRQOYPRHGC-LSFURLLWSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-8-9-22(30-28-15(2)3)18(6)27-24(25)20-12-19(13-23(29-7)17(20)5)21-11-10-16(4)14-26-21/h9-14,18H,8H2,1-7H3,(H2,25,27)/b22-9+.

What are the key properties of 3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide?

3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide has a molecular weight of 408.55 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide is sourced from PubChem (CID 155728683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).