3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide

C₂₆H₃₆N₄O₂ — CID 143110891

About 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide

3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide (PubChem CID 143110891) has the molecular formula C₂₆H₃₆N₄O₂ and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
• PubChem CID: 143110891
• Molecular Formula: C₂₆H₃₆N₄O₂
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.28
• IUPAC Name: 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
• SMILES: C=C(C)C/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(C)c2OC)ccc1C
• InChI: InChI=1S/C26H36N4O2/c1-16(2)11-21(27)15-30(28)23-13-19(10-9-17(23)3)25(31)29-22-14-20(26(5,6)7)12-18(4)24(22)32-8/h9-10,12-15H,1,11,27-28H2,2-8H3,(H,29,31)/b21-15-
• InChIKey: YOEOTRZWZIATNM-QNGOZBTKSA-N
• XLogP: 5.31
• TPSA: 93.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide?

The IUPAC name of 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide (CID 143110891) is 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide.

What is the SMILES notation for 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide?

The canonical SMILES for 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide is C=C(C)C/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(C)c2OC)ccc1C.

What is the InChIKey of 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide?

The InChIKey is YOEOTRZWZIATNM-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-16(2)11-21(27)15-30(28)23-13-19(10-9-17(23)3)25(31)29-22-14-20(26(5,6)7)12-18(4)24(22)32-8/h9-10,12-15H,1,11,27-28H2,2-8H3,(H,29,31)/b21-15-.

What are the key properties of 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide?

3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide has a molecular weight of 436.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide is sourced from PubChem (CID 143110891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143110891 — identifiers, structure, computed properties (public domain)

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