N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide

C16H15FN4O2 — CID 46495239

IUPACN-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cccnc1
InChIInChI=1S/C16H15FN4O2/c17-13-3-5-14(6-4-13)20-15(22)7-8-16(23)21-19-11-12-2-1-9-18-10-12/h1-6,9-11H,7-8H2,(H,20,22)(H,21,23)/b19-11+
InChIKeyCBXPOMMRJJGTFZ-YBFXNURJSA-N
MW314.32 g/mol
LogP2.09
Rot. Bonds6

About N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide

N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide (PubChem CID 46495239) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
PubChem CID46495239
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC NameN-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cccnc1
InChIInChI=1S/C16H15FN4O2/c17-13-3-5-14(6-4-13)20-15(22)7-8-16(23)21-19-11-12-2-1-9-18-10-12/h1-6,9-11H,7-8H2,(H,20,22)(H,21,23)/b19-11+
InChIKeyCBXPOMMRJJGTFZ-YBFXNURJSA-N
XLogP2.09
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide?
The IUPAC name of N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide (CID 46495239) is N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide.
What is the SMILES notation for N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide?
The canonical SMILES for N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide is O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cccnc1.
What is the InChIKey of N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide?
The InChIKey is CBXPOMMRJJGTFZ-YBFXNURJSA-N. The full InChI is InChI=1S/C16H15FN4O2/c17-13-3-5-14(6-4-13)20-15(22)7-8-16(23)21-19-11-12-2-1-9-18-10-12/h1-6,9-11H,7-8H2,(H,20,22)(H,21,23)/b19-11+.
What are the key properties of N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide?
N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide has a molecular weight of 314.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide is sourced from PubChem (CID 46495239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).