2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C17H26F2N4O — CID 111324190

IUPAC2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H26F2N4O/c1-5-6-9-20-17(21-11-16(24)23(3)4)22-12(2)13-7-8-14(18)15(19)10-13/h7-8,10,12H,5-6,9,11H2,1-4H3,(H2,20,21,22)
InChIKeyHBVLSROBSZNYMM-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.45
Rot. Bonds7

About 2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111324190) has the molecular formula C17H26F2N4O and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111324190
Molecular FormulaC17H26F2N4O
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H26F2N4O/c1-5-6-9-20-17(21-11-16(24)23(3)4)22-12(2)13-7-8-14(18)15(19)10-13/h7-8,10,12H,5-6,9,11H2,1-4H3,(H2,20,21,22)
InChIKeyHBVLSROBSZNYMM-UHFFFAOYSA-N
XLogP2.45
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111324281
2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045544
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
2-[[butylamino-[1-(5-methylfuran-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111366459
2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038085
N,N-dimethyl-2-[[propylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110037972
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111378156
2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045717
2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045699
2-[[[1-(4-chlorophenyl)ethylamino]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119139969
2-[[ethylamino-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111371698
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111324190) is 2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is CCCCN/C(=N\CC(=O)N(C)C)NC(C)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is HBVLSROBSZNYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O/c1-5-6-9-20-17(21-11-16(24)23(3)4)22-12(2)13-7-8-14(18)15(19)10-13/h7-8,10,12H,5-6,9,11H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 340.42 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111324190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).