2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide

C19H29F3N4O2 — CID 111544617

IUPAC2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCCC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H29F3N4O2/c1-14(15-6-5-7-16(12-15)19(20,21)22)8-9-23-18(24-10-11-28-4)25-13-17(27)26(2)3/h5-7,12,14H,8-11,13H2,1-4H3,(H2,23,24,25)
InChIKeyFEPNRNALNREFOD-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.47
Rot. Bonds9

About 2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111544617) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111544617
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCCC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H29F3N4O2/c1-14(15-6-5-7-16(12-15)19(20,21)22)8-9-23-18(24-10-11-28-4)25-13-17(27)26(2)3/h5-7,12,14H,8-11,13H2,1-4H3,(H2,23,24,25)
InChIKeyFEPNRNALNREFOD-UHFFFAOYSA-N
XLogP2.47
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111544599
N,N-dimethyl-2-[[propylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110037972
2-[[ethylamino-[2-[3-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365563
methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111711818
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111541344
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid
CID 122004723
2-[[(2-methoxyethylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537621
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
2-[[[2-(4-fluorophenoxy)propylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111544979
3-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111711534

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111544617) is 2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide is COCCN/C(=N\CC(=O)N(C)C)NCCC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is FEPNRNALNREFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-14(15-6-5-7-16(12-15)19(20,21)22)8-9-23-18(24-10-11-28-4)25-13-17(27)26(2)3/h5-7,12,14H,8-11,13H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 402.46 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111544617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).