N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide

C27H33F2N3O — CID 137382834

About N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide

N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide (PubChem CID 137382834) has the molecular formula C27H33F2N3O and a molecular weight of 453.58 g/mol. Its IUPAC name is N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide
• PubChem CID: 137382834
• Molecular Formula: C27H33F2N3O
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.26
• IUPAC Name: N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide
• SMILES: C/C=C/N/C(=N\C=C(\C)OCC1CCN(c2c(F)cc(C)cc2F)CC1)c1ccc(C)cc1
• InChI: InChI=1S/C27H33F2N3O/c1-5-12-30-27(23-8-6-19(2)7-9-23)31-17-21(4)33-18-22-10-13-32(14-11-22)26-24(28)15-20(3)16-25(26)29/h5-9,12,15-17,22H,10-11,13-14,18H2,1-4H3,(H,30,31)/b12-5+,21-17-
• InChIKey: RCUQHBZHXDQYFZ-ZYHGJJHFSA-N
• XLogP: 6.25
• TPSA: 36.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide?

The IUPAC name of N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide (CID 137382834) is N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide.

What is the SMILES notation for N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide?

The canonical SMILES for N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide is C/C=C/N/C(=N\C=C(\C)OCC1CCN(c2c(F)cc(C)cc2F)CC1)c1ccc(C)cc1.

What is the InChIKey of N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide?

The InChIKey is RCUQHBZHXDQYFZ-ZYHGJJHFSA-N. The full InChI is InChI=1S/C27H33F2N3O/c1-5-12-30-27(23-8-6-19(2)7-9-23)31-17-21(4)33-18-22-10-13-32(14-11-22)26-24(28)15-20(3)16-25(26)29/h5-9,12,15-17,22H,10-11,13-14,18H2,1-4H3,(H,30,31)/b12-5+,21-17-.

What are the key properties of N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide?

N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide has a molecular weight of 453.58 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-2-[[1-(2,6-difluoro-4-methylphenyl)piperidin-4-yl]methoxy]prop-1-enyl]-4-methyl-N-[(E)-prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 137382834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).