2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C17H27FN4O — CID 111777670

IUPAC2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NCCc1cccc(F)c1
InChIInChI=1S/C17H27FN4O/c1-13(2)11-20-17(21-12-16(23)22(3)4)19-9-8-14-6-5-7-15(18)10-14/h5-7,10,13H,8-9,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyCDYJJHTUCMPHOY-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.65
Rot. Bonds7

About 2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111777670) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111777670
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NCCc1cccc(F)c1
InChIInChI=1S/C17H27FN4O/c1-13(2)11-20-17(21-12-16(23)22(3)4)19-9-8-14-6-5-7-15(18)10-14/h5-7,10,13H,8-9,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyCDYJJHTUCMPHOY-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364792
2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111907259
2-[[[2-(3-fluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365117
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501577
2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111545461
N,N-dimethyl-2-[[(3-methylbutylamino)-(2-methylpropylamino)methylidene]amino]acetamide
CID 111494828
2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111907315
2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033419
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364088
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862882
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
N,N-dimethyl-2-[[[(4-methyl-2-morpholin-4-ylpentyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111751700

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111777670) is 2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CC(C)CN/C(=N\CC(=O)N(C)C)NCCc1cccc(F)c1.
What is the InChIKey of 2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is CDYJJHTUCMPHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-13(2)11-20-17(21-12-16(23)22(3)4)19-9-8-14-6-5-7-15(18)10-14/h5-7,10,13H,8-9,11-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 322.43 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111777670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).