2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide

C16H21F2N3O — CID 791757

IUPAC2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCCCCCC1)NN=Cc1ccc(F)cc1F
InChIInChI=1S/C16H21F2N3O/c17-14-7-6-13(15(18)10-14)11-19-20-16(22)12-21-8-4-2-1-3-5-9-21/h6-7,10-11H,1-5,8-9,12H2,(H,20,22)
InChIKeySKSWMFRZTAWWKO-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.68
Rot. Bonds4

About 2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide

2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide (PubChem CID 791757) has the molecular formula C16H21F2N3O and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide
PubChem CID791757
Molecular FormulaC16H21F2N3O
Molecular Weight309.36 g/mol
Exact Mass309.17
IUPAC Name2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCCCCCC1)NN=Cc1ccc(F)cc1F
InChIInChI=1S/C16H21F2N3O/c17-14-7-6-13(15(18)10-14)11-19-20-16(22)12-21-8-4-2-1-3-5-9-21/h6-7,10-11H,1-5,8-9,12H2,(H,20,22)
InChIKeySKSWMFRZTAWWKO-UHFFFAOYSA-N
XLogP2.68
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
CID 6885330
2-(1-azocanyl)-N'-(2,4-difluorobenzylidene)acetohydrazide
CID 5338387
N'-(3,4-difluorobenzylidene)-2-(4-methyl-1-piperazinyl)acetohydrazide
CID 6894489
2-(1-azocanyl)-N'-(3-methylbenzylidene)acetohydrazide
CID 6894538
N'-(2,4-difluorobenzylidene)-2-(4-ethyl-1-piperazinyl)acetohydrazide
CID 6894556
N,N-diethyl-2-[(2E)-2-(4-fluorobenzylidene)hydrazinyl]-2-oxoacetamide
CID 5333338
2-(azepan-1-yl)-N'-[(E)-(2-fluorophenyl)methylidene]-2-oxoacetohydrazide
CID 9593485
2-piperidin-1-yl-N'-{(1E)-[3-(trifluoromethyl)phenyl]methylene}acetohydrazide
CID 56642871
2-(1-azocanyl)-N'-(2-fluorobenzylidene)acetohydrazide
CID 5331821
N-tert-butyl-N'-[(E)-(4-fluorophenyl)methylideneamino]oxamide
CID 5333344
2-(1-azocanyl)-N'-(3,4-difluorobenzylidene)acetohydrazide
CID 6894720
2-(4-Benzyl-1-piperazinyl)-N'-(3-fluorobenzylidene)acetohydrazide
CID 6880196

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide (CID 791757) is 2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide is O=C(CN1CCCCCCC1)NN=Cc1ccc(F)cc1F.
What is the InChIKey of 2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide?
The InChIKey is SKSWMFRZTAWWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O/c17-14-7-6-13(15(18)10-14)11-19-20-16(22)12-21-8-4-2-1-3-5-9-21/h6-7,10-11H,1-5,8-9,12H2,(H,20,22).
What are the key properties of 2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide?
2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide has a molecular weight of 309.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 791757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).