N'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide

C13H16FN3O2 — CID 5335192

IUPACN'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide
SMILESCC(C)NC(=O)CC(=O)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C13H16FN3O2/c1-9(2)16-12(18)7-13(19)17-15-8-10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)/b15-8+
InChIKeyRCQVKSYYLVUSLT-OVCLIPMQSA-N
MW265.29 g/mol
LogP1.19
Rot. Bonds5

About N'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide

N'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide (PubChem CID 5335192) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is N'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide
PubChem CID5335192
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC NameN'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide
SMILESCC(C)NC(=O)CC(=O)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C13H16FN3O2/c1-9(2)16-12(18)7-13(19)17-15-8-10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)/b15-8+
InChIKeyRCQVKSYYLVUSLT-OVCLIPMQSA-N
XLogP1.19
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide?
The IUPAC name of N'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide (CID 5335192) is N'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide.
What is the SMILES notation for N'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide?
The canonical SMILES for N'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide is CC(C)NC(=O)CC(=O)N/N=C/c1ccc(F)cc1.
What is the InChIKey of N'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide?
The InChIKey is RCQVKSYYLVUSLT-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-9(2)16-12(18)7-13(19)17-15-8-10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)/b15-8+.
What are the key properties of N'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide?
N'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide has a molecular weight of 265.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide is sourced from PubChem (CID 5335192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).