2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C17H24ClFN4O — CID 110049314

IUPAC2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H24ClFN4O/c1-12(2)9-20-17(21-10-16(24)22(3)4)23(5)11-13-6-7-14(18)15(19)8-13/h6-8H,1,9-11H2,2-5H3,(H,20,21)
InChIKeyYQUXPXKYRMHEJP-UHFFFAOYSA-N
MW354.86 g/mol
LogP2.52
Rot. Bonds6

About 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110049314) has the molecular formula C17H24ClFN4O and a molecular weight of 354.86 g/mol. Its IUPAC name is 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110049314
Molecular FormulaC17H24ClFN4O
Molecular Weight354.86 g/mol
Exact Mass354.16
IUPAC Name2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H24ClFN4O/c1-12(2)9-20-17(21-10-16(24)22(3)4)23(5)11-13-6-7-14(18)15(19)8-13/h6-8H,1,9-11H2,2-5H3,(H,20,21)
InChIKeyYQUXPXKYRMHEJP-UHFFFAOYSA-N
XLogP2.52
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110061122
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]acetamide
CID 111375888
2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049311
N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 110047354
2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038169
2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363462
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053525
N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(propylamino)methylidene]amino]acetamide
CID 110049734
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111414642
2-[[[2-(4-fluorophenoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419028
N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110049737

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110049314) is 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=C(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is YQUXPXKYRMHEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN4O/c1-12(2)9-20-17(21-10-16(24)22(3)4)23(5)11-13-6-7-14(18)15(19)8-13/h6-8H,1,9-11H2,2-5H3,(H,20,21).
What are the key properties of 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 354.86 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110049314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).