2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol

C25H37N5O — CID 153348488

About 2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol

2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 153348488) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is 2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol
• PubChem CID: 153348488
• Molecular Formula: C25H37N5O
• Molecular Weight: 423.61 g/mol
• Exact Mass: 423.30
• IUPAC Name: 2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol
• SMILES: CC/C(=N\C=C(/C)N(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(-c2cn[nH]c2)cc1O
• InChI: InChI=1S/C25H37N5O/c1-8-22(21-10-9-18(11-23(21)31)19-15-27-28-16-19)26-14-17(2)30(7)20-12-24(3,4)29-25(5,6)13-20/h9-11,14-16,20,29,31H,8,12-13H2,1-7H3,(H,27,28)/b17-14+,26-22+
• InChIKey: CHPSSKMZYXTHLY-CYKSBKLFSA-N
• XLogP: 5.08
• TPSA: 76.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol?

The IUPAC name of 2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol (CID 153348488) is 2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol.

What is the SMILES notation for 2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol?

The canonical SMILES for 2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol is CC/C(=N\C=C(/C)N(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(-c2cn[nH]c2)cc1O.

What is the InChIKey of 2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol?

The InChIKey is CHPSSKMZYXTHLY-CYKSBKLFSA-N. The full InChI is InChI=1S/C25H37N5O/c1-8-22(21-10-9-18(11-23(21)31)19-15-27-28-16-19)26-14-17(2)30(7)20-12-24(3,4)29-25(5,6)13-20/h9-11,14-16,20,29,31H,8,12-13H2,1-7H3,(H,27,28)/b17-14+,26-22+.

What are the key properties of 2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol?

2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 423.61 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[C-ethyl-N-[(E)-2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 153348488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).