2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C18H23F3N4O2 — CID 111501435

IUPAC2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C18H23F3N4O2/c1-4-22-17(23-10-16(26)25(3)11-18(19,20)21)24-12(2)15-9-13-7-5-6-8-14(13)27-15/h5-9,12H,4,10-11H2,1-3H3,(H2,22,23,24)
InChIKeyVALDYDUVFCXOCV-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.07
Rot. Bonds6

About 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111501435) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111501435
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C18H23F3N4O2/c1-4-22-17(23-10-16(26)25(3)11-18(19,20)21)24-12(2)15-9-13-7-5-6-8-14(13)27-15/h5-9,12H,4,10-11H2,1-3H3,(H2,22,23,24)
InChIKeyVALDYDUVFCXOCV-UHFFFAOYSA-N
XLogP3.07
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501433
2-[[ethylamino-(1-naphthalen-1-ylethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501072
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111378156
2-[bis(ethylamino)methylideneamino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111464963
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133281
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 75468686
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111378187
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111378186
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111378118
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501577
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111378127
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine
CID 111498874

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111501435) is 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC(C)c1cc2ccccc2o1.
What is the InChIKey of 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is VALDYDUVFCXOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-4-22-17(23-10-16(26)25(3)11-18(19,20)21)24-12(2)15-9-13-7-5-6-8-14(13)27-15/h5-9,12H,4,10-11H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 384.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111501435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).