(Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide

C23H32F2N6 — CID 166646143

About (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide

(Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide (PubChem CID 166646143) has the molecular formula C23H32F2N6 and a molecular weight of 430.55 g/mol. Its IUPAC name is (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide.

Molecular Properties

• Compound Name: (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide
• PubChem CID: 166646143
• Molecular Formula: C23H32F2N6
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.27
• IUPAC Name: (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide
• SMILES: [H]/N=C(/C=C\C(=N\[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(C(=C/N)/C=N/[H])c(F)c1F
• InChI: InChI=1S/C23H32F2N6/c1-22(2)10-15(11-23(3,4)30-22)31(5)19(29)9-8-18(28)17-7-6-16(14(12-26)13-27)20(24)21(17)25/h6-9,12-13,15,26,28-30H,10-11,27H2,1-5H3/b9-8-,14-13+,26-12+,28-18-,29-19-
• InChIKey: HKZOPPGGBQMKJB-QHEYWVQHSA-N
• XLogP: 4.06
• TPSA: 112.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide?

The IUPAC name of (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide (CID 166646143) is (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide.

What is the SMILES notation for (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide?

The canonical SMILES for (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide is [H]/N=C(/C=C\C(=N\[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(C(=C/N)/C=N/[H])c(F)c1F.

What is the InChIKey of (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide?

The InChIKey is HKZOPPGGBQMKJB-QHEYWVQHSA-N. The full InChI is InChI=1S/C23H32F2N6/c1-22(2)10-15(11-23(3,4)30-22)31(5)19(29)9-8-18(28)17-7-6-16(14(12-26)13-27)20(24)21(17)25/h6-9,12-13,15,26,28-30H,10-11,27H2,1-5H3/b9-8-,14-13+,26-12+,28-18-,29-19-.

What are the key properties of (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide?

(Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide has a molecular weight of 430.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorophenyl]-4-imino-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide is sourced from PubChem (CID 166646143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).