3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide

C23H27F2N5O — CID 139942309

IUPAC3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C=CCNc2cc(F)c(OC3CCN(/C(C)=N/[H])CC3)c(F)c2)c1
InChIInChI=1S/C23H27F2N5O/c1-15(26)30-10-7-19(8-11-30)31-22-20(24)13-18(14-21(22)25)29-9-3-5-16-4-2-6-17(12-16)23(27)28/h2-6,12-14,19,26,29H,7-11H2,1H3,(H3,27,28)/b5-3?,26-15+
InChIKeyMUHMMRCCRMYABT-QEXSRKPUSA-N
MW427.50 g/mol
LogP4.21
Rot. Bonds7

About 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide

3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide (PubChem CID 139942309) has the molecular formula C23H27F2N5O and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide
PubChem CID139942309
Molecular FormulaC23H27F2N5O
Molecular Weight427.50 g/mol
Exact Mass427.22
IUPAC Name3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C=CCNc2cc(F)c(OC3CCN(/C(C)=N/[H])CC3)c(F)c2)c1
InChIInChI=1S/C23H27F2N5O/c1-15(26)30-10-7-19(8-11-30)31-22-20(24)13-18(14-21(22)25)29-9-3-5-16-4-2-6-17(12-16)23(27)28/h2-6,12-14,19,26,29H,7-11H2,1H3,(H3,27,28)/b5-3?,26-15+
InChIKeyMUHMMRCCRMYABT-QEXSRKPUSA-N
XLogP4.21
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide (CID 139942309) is 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C=CCNc2cc(F)c(OC3CCN(/C(C)=N/[H])CC3)c(F)c2)c1.
What is the InChIKey of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide?
The InChIKey is MUHMMRCCRMYABT-QEXSRKPUSA-N. The full InChI is InChI=1S/C23H27F2N5O/c1-15(26)30-10-7-19(8-11-30)31-22-20(24)13-18(14-21(22)25)29-9-3-5-16-4-2-6-17(12-16)23(27)28/h2-6,12-14,19,26,29H,7-11H2,1H3,(H3,27,28)/b5-3?,26-15+.
What are the key properties of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide?
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide has a molecular weight of 427.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 139942309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).