2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide

C16H22FN3O — CID 5331688

IUPAC2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCCCCCC1)N/N=C/c1cccc(F)c1
InChIInChI=1S/C16H22FN3O/c17-15-8-6-7-14(11-15)12-18-19-16(21)13-20-9-4-2-1-3-5-10-20/h6-8,11-12H,1-5,9-10,13H2,(H,19,21)/b18-12+
InChIKeyYBVMXVXRGIORBC-LDADJPATSA-N
MW291.37 g/mol
LogP2.54
Rot. Bonds4

About 2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide

2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide (PubChem CID 5331688) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide
PubChem CID5331688
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCCCCCC1)N/N=C/c1cccc(F)c1
InChIInChI=1S/C16H22FN3O/c17-15-8-6-7-14(11-15)12-18-19-16(21)13-20-9-4-2-1-3-5-10-20/h6-8,11-12H,1-5,9-10,13H2,(H,19,21)/b18-12+
InChIKeyYBVMXVXRGIORBC-LDADJPATSA-N
XLogP2.54
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.54
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'}

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Related Compounds

N-[(E)-(2-fluorophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
CID 6899264
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-N-[(E)-(4-fluorophenyl)methylideneamino]oxamide
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)-2-[2-(4-fluorobenzylidene)hydrazino]-2-oxoacetamide
CID 5333344
2-(1-azocanyl)-N'-(3,4-difluorobenzylidene)acetohydrazide
CID 6894720

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide (CID 5331688) is 2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide is O=C(CN1CCCCCCC1)N/N=C/c1cccc(F)c1.
What is the InChIKey of 2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide?
The InChIKey is YBVMXVXRGIORBC-LDADJPATSA-N. The full InChI is InChI=1S/C16H22FN3O/c17-15-8-6-7-14(11-15)12-18-19-16(21)13-20-9-4-2-1-3-5-10-20/h6-8,11-12H,1-5,9-10,13H2,(H,19,21)/b18-12+.
What are the key properties of 2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide?
2-(azocan-1-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide has a molecular weight of 291.37 g/mol, XLogP of 2.54, 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-[(E)-(3-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 5331688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).