N,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide

C17H14F2N4O2 — CID 6884417

IUPACN,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide
SMILESO=C(CC(=O)N/N=C/c1ccc(F)cc1)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C17H14F2N4O2/c18-14-5-1-12(2-6-14)10-20-22-16(24)9-17(25)23-21-11-13-3-7-15(19)8-4-13/h1-8,10-11H,9H2,(H,22,24)(H,23,25)/b20-10+,21-11+
InChIKeyMAPYVAYHBIZRRN-CLVAPQHMSA-N
MW344.32 g/mol
LogP1.96
Rot. Bonds6

About N,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide

N,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide (PubChem CID 6884417) has the molecular formula C17H14F2N4O2 and a molecular weight of 344.32 g/mol. Its IUPAC name is N,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide
PubChem CID6884417
Molecular FormulaC17H14F2N4O2
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC NameN,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide
SMILESO=C(CC(=O)N/N=C/c1ccc(F)cc1)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C17H14F2N4O2/c18-14-5-1-12(2-6-14)10-20-22-16(24)9-17(25)23-21-11-13-3-7-15(19)8-4-13/h1-8,10-11H,9H2,(H,22,24)(H,23,25)/b20-10+,21-11+
InChIKeyMAPYVAYHBIZRRN-CLVAPQHMSA-N
XLogP1.96
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide?
The IUPAC name of N,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide (CID 6884417) is N,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide.
What is the SMILES notation for N,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide?
The canonical SMILES for N,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide is O=C(CC(=O)N/N=C/c1ccc(F)cc1)N/N=C/c1ccc(F)cc1.
What is the InChIKey of N,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide?
The InChIKey is MAPYVAYHBIZRRN-CLVAPQHMSA-N. The full InChI is InChI=1S/C17H14F2N4O2/c18-14-5-1-12(2-6-14)10-20-22-16(24)9-17(25)23-21-11-13-3-7-15(19)8-4-13/h1-8,10-11H,9H2,(H,22,24)(H,23,25)/b20-10+,21-11+.
What are the key properties of N,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide?
N,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide has a molecular weight of 344.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(E)-(4-fluorophenyl)methylideneamino]propanediamide is sourced from PubChem (CID 6884417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).