N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

C23H29Br2N7O — CID 3632135

About N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 3632135) has the molecular formula C23H29Br2N7O and a molecular weight of 579.34 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
• PubChem CID: 3632135
• Molecular Formula: C23H29Br2N7O
• Molecular Weight: 579.34 g/mol
• Exact Mass: 577.08
• IUPAC Name: N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
• SMILES: C=CCOc1c(Br)cc(C=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Br
• InChI: InChI=1S/C23H29Br2N7O/c1-2-13-33-20-18(24)14-17(15-19(20)25)16-26-30-21-27-22(31-9-5-3-6-10-31)29-23(28-21)32-11-7-4-8-12-32/h2,14-16H,1,3-13H2,(H,27,28,29,30)
• InChIKey: NLXFXURPGNFIHB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 78.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.34
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The IUPAC name of N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (CID 3632135) is N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is C=CCOc1c(Br)cc(C=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Br.

What is the InChIKey of N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The InChIKey is NLXFXURPGNFIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Br2N7O/c1-2-13-33-20-18(24)14-17(15-19(20)25)16-26-30-21-27-22(31-9-5-3-6-10-31)29-23(28-21)32-11-7-4-8-12-32/h2,14-16H,1,3-13H2,(H,27,28,29,30).

What are the key properties of N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 579.34 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 3632135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).