2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol

C24H32N4O3 — CID 177003107

About 2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol (PubChem CID 177003107) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol.

Molecular Properties

• Compound Name: 2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol
• PubChem CID: 177003107
• Molecular Formula: C24H32N4O3
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.25
• IUPAC Name: 2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol
• SMILES: COC(OC)C1CCN(c2ccc(C(/C=C(\N)c3ccccc3O)=C(N)N)cc2)CC1
• InChI: InChI=1S/C24H32N4O3/c1-30-24(31-2)17-11-13-28(14-12-17)18-9-7-16(8-10-18)20(23(26)27)15-21(25)19-5-3-4-6-22(19)29/h3-10,15,17,24,29H,11-14,25-27H2,1-2H3/b21-15-
• InChIKey: JJCWIGUIDHCHHG-QNGOZBTKSA-N
• XLogP: 2.81
• TPSA: 119.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol?

The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol (CID 177003107) is 2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol.

What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol?

The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol is COC(OC)C1CCN(c2ccc(C(/C=C(\N)c3ccccc3O)=C(N)N)cc2)CC1.

What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol?

The InChIKey is JJCWIGUIDHCHHG-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-30-24(31-2)17-11-13-28(14-12-17)18-9-7-16(8-10-18)20(23(26)27)15-21(25)19-5-3-4-6-22(19)29/h3-10,15,17,24,29H,11-14,25-27H2,1-2H3/b21-15-.

What are the key properties of 2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol?

2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol has a molecular weight of 424.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-1,4,4-triamino-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 177003107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).