cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+)

C20H18F2FeN2O2 — CID 139239374

IUPACcyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+)
SMILESO=C(CNC(=O)c1ccc(F)cc1F)NCc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C15H13F2N2O2.C5H5.Fe/c16-11-5-6-12(13(17)7-11)15(21)19-9-14(20)18-8-10-3-1-2-4-10;1-2-4-5-3-1;/h1-7H,8-9H2,(H,18,20)(H,19,21);1-5H;/q2*-1;+2
InChIKeyVDSOOGLGYWJQLP-UHFFFAOYSA-N
MW412.22 g/mol
LogP3.13
Rot. Bonds5

About cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+)

cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+) (PubChem CID 139239374) has the molecular formula C20H18F2FeN2O2 and a molecular weight of 412.22 g/mol. Its IUPAC name is cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+)
PubChem CID139239374
Molecular FormulaC20H18F2FeN2O2
Molecular Weight412.22 g/mol
Exact Mass412.07
IUPAC Namecyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+)
SMILESO=C(CNC(=O)c1ccc(F)cc1F)NCc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C15H13F2N2O2.C5H5.Fe/c16-11-5-6-12(13(17)7-11)15(21)19-9-14(20)18-8-10-3-1-2-4-10;1-2-4-5-3-1;/h1-7H,8-9H2,(H,18,20)(H,19,21);1-5H;/q2*-1;+2
InChIKeyVDSOOGLGYWJQLP-UHFFFAOYSA-N
XLogP3.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.22
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-3,4,5-trifluorobenzamide;iron(2+)
CID 139239378
2,4-difluoro-N-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]benzamide
CID 47058348
N-[2-[[4-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]-2,4-difluorobenzamide
CID 55845901
2,4-difluoro-N-[2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 51192153
N-[2-[(2-benzamidoacetyl)amino]ethyl]-2,4-difluorobenzamide
CID 108571301
2,4-difluoro-N-[2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 24595815
2,4-difluoro-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55601134
N-[4-(benzylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 29414441
N-[2-(dimethylamino)-2-oxoethyl]-2,4-difluorobenzamide
CID 9480520
2,4-difluoro-N-[2-oxo-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]ethyl]benzamide
CID 36758403
2,4-difluoro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]ethyl]benzamide
CID 30832263
2,4-difluoro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292194

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+) (CID 139239374) is cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+) is O=C(CNC(=O)c1ccc(F)cc1F)NCc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+)?
The InChIKey is VDSOOGLGYWJQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N2O2.C5H5.Fe/c16-11-5-6-12(13(17)7-11)15(21)19-9-14(20)18-8-10-3-1-2-4-10;1-2-4-5-3-1;/h1-7H,8-9H2,(H,18,20)(H,19,21);1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+)?
cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+) has a molecular weight of 412.22 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;N-[2-(cyclopenta-1,4-dien-1-ylmethylamino)-2-oxoethyl]-2,4-difluorobenzamide;iron(2+) is sourced from PubChem (CID 139239374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).