2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide

C20H29F3N4O2 — CID 111365303

IUPAC2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C20H29F3N4O2/c1-4-24-18(25-13-17(28)27(2)3)26-14-19(8-10-29-11-9-19)15-6-5-7-16(12-15)20(21,22)23/h5-7,12H,4,8-11,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyBVHZVDGNIITSCJ-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.40
Rot. Bonds6

About 2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111365303) has the molecular formula C20H29F3N4O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111365303
Molecular FormulaC20H29F3N4O2
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC Name2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C20H29F3N4O2/c1-4-24-18(25-13-17(28)27(2)3)26-14-19(8-10-29-11-9-19)15-6-5-7-16(12-15)20(21,22)23/h5-7,12H,4,8-11,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyBVHZVDGNIITSCJ-UHFFFAOYSA-N
XLogP2.40
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.40
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-[[ethylamino-[[1-(3-fluorophenyl)cyclohexyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364683
2-[[ethylamino-[(1-phenylcyclobutyl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364849
N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111687417
1-ethyl-3-propyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111227250
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111687416
3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111687448
1-ethyl-3-prop-2-enyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110980027
2-[[ethylamino-[[1-(4-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111366128
1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110934549
N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide
CID 111687338
N-tert-butyl-2-[[N'-methyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385087

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111365303) is 2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide is CCN/C(=N\CC(=O)N(C)C)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of 2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is BVHZVDGNIITSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O2/c1-4-24-18(25-13-17(28)27(2)3)26-14-19(8-10-29-11-9-19)15-6-5-7-16(12-15)20(21,22)23/h5-7,12H,4,8-11,13-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 414.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111365303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).