2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C17H27FN4O — CID 111545459

IUPAC2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NCCc1ccccc1F
InChIInChI=1S/C17H27FN4O/c1-5-13(2)21-17(20-12-16(23)22(3)4)19-11-10-14-8-6-7-9-15(14)18/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyYGNKQQHUIOBMMO-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.79
Rot. Bonds7

About 2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111545459) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111545459
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NCCc1ccccc1F
InChIInChI=1S/C17H27FN4O/c1-5-13(2)21-17(20-12-16(23)22(3)4)19-11-10-14-8-6-7-9-15(14)18/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyYGNKQQHUIOBMMO-UHFFFAOYSA-N
XLogP1.79
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(butan-2-ylamino)-[2-(2-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545084
2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111545461
2-[[(butan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492032
2-[[(cyclopentylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842415
2-[[(butan-2-ylamino)-(2,2-diphenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545375
2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111566788
1-butan-2-yl-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 110945412
2-[[(butan-2-ylamino)-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111545161
2-[[(butan-2-ylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492138
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842417
2-[[(butan-2-ylamino)-(hexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545319
2-[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365671

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111545459) is 2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N\CC(=O)N(C)C)NCCc1ccccc1F.
What is the InChIKey of 2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is YGNKQQHUIOBMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-5-13(2)21-17(20-12-16(23)22(3)4)19-11-10-14-8-6-7-9-15(14)18/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 322.43 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111545459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).