N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene

C23H33N3O2 — CID 144950632

About N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene

N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene (PubChem CID 144950632) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene.

Molecular Properties

• Compound Name: N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene
• PubChem CID: 144950632
• Molecular Formula: C23H33N3O2
• Molecular Weight: 383.54 g/mol
• Exact Mass: 383.26
• IUPAC Name: N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene
• SMILES: C/N=C/N=C(\C)c1ccc(C(C)=O)cn1.C=C(/C=C\C=C(/C)OC(C)C)CC
• InChI: InChI=1S/C12H20O.C11H13N3O/c1-6-11(4)8-7-9-12(5)13-10(2)3;1-8(14-7-12-3)11-5-4-10(6-13-11)9(2)15/h7-10H,4,6H2,1-3,5H3;4-7H,1-3H3/b8-7-,12-9+;12-7+,14-8+
• InChIKey: OMUQXULEMVZJQA-SHWSGUNRSA-N
• XLogP: 5.59
• TPSA: 63.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene?

The IUPAC name of N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene (CID 144950632) is N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene.

What is the SMILES notation for N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene?

The canonical SMILES for N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene is C/N=C/N=C(\C)c1ccc(C(C)=O)cn1.C=C(/C=C\C=C(/C)OC(C)C)CC.

What is the InChIKey of N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene?

The InChIKey is OMUQXULEMVZJQA-SHWSGUNRSA-N. The full InChI is InChI=1S/C12H20O.C11H13N3O/c1-6-11(4)8-7-9-12(5)13-10(2)3;1-8(14-7-12-3)11-5-4-10(6-13-11)9(2)15/h7-10H,4,6H2,1-3,5H3;4-7H,1-3H3/b8-7-,12-9+;12-7+,14-8+.

What are the key properties of N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene?

N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene has a molecular weight of 383.54 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-acetyl-2-pyridinyl)ethylidene]-N'-methylmethanimidamide;(2E,4Z)-6-methylidene-2-propan-2-yloxyocta-2,4-diene is sourced from PubChem (CID 144950632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).