N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide

C24H26FN3O2 — CID 71179933

IUPACN'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide
SMILESCOCCCC(/N=C(\N)c1cccnc1)=C1\C=C(c2ccc(F)cc2)C=C(OC)C1
InChIInChI=1S/C24H26FN3O2/c1-29-12-4-6-23(28-24(26)18-5-3-11-27-16-18)20-13-19(14-22(15-20)30-2)17-7-9-21(25)10-8-17/h3,5,7-11,13-14,16H,4,6,12,15H2,1-2H3,(H2,26,28)/b23-20-
InChIKeyMBPKIMHXJQLMJD-ATJXCDBQSA-N
MW407.49 g/mol
LogP4.62
Rot. Bonds8

About N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide

N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide (PubChem CID 71179933) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide
PubChem CID71179933
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC NameN'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide
SMILESCOCCCC(/N=C(\N)c1cccnc1)=C1\C=C(c2ccc(F)cc2)C=C(OC)C1
InChIInChI=1S/C24H26FN3O2/c1-29-12-4-6-23(28-24(26)18-5-3-11-27-16-18)20-13-19(14-22(15-20)30-2)17-7-9-21(25)10-8-17/h3,5,7-11,13-14,16H,4,6,12,15H2,1-2H3,(H2,26,28)/b23-20-
InChIKeyMBPKIMHXJQLMJD-ATJXCDBQSA-N
XLogP4.62
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide?
The IUPAC name of N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide (CID 71179933) is N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide.
What is the SMILES notation for N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide?
The canonical SMILES for N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide is COCCCC(/N=C(\N)c1cccnc1)=C1\C=C(c2ccc(F)cc2)C=C(OC)C1.
What is the InChIKey of N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide?
The InChIKey is MBPKIMHXJQLMJD-ATJXCDBQSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-29-12-4-6-23(28-24(26)18-5-3-11-27-16-18)20-13-19(14-22(15-20)30-2)17-7-9-21(25)10-8-17/h3,5,7-11,13-14,16H,4,6,12,15H2,1-2H3,(H2,26,28)/b23-20-.
What are the key properties of N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide?
N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide has a molecular weight of 407.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide is sourced from PubChem (CID 71179933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).