2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide

C19H28F3N5O2 — CID 111541344

IUPAC2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H28F3N5O2/c1-25(2)17(28)14-24-18(23-7-12-29-3)27-10-8-26(9-11-27)16-6-4-5-15(13-16)19(20,21)22/h4-6,13H,7-12,14H2,1-3H3,(H,23,24)
InChIKeyOWTZSICHLXWNFM-UHFFFAOYSA-N
MW415.46 g/mol
LogP1.51
Rot. Bonds6

About 2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide

2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111541344) has the molecular formula C19H28F3N5O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111541344
Molecular FormulaC19H28F3N5O2
Molecular Weight415.46 g/mol
Exact Mass415.22
IUPAC Name2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H28F3N5O2/c1-25(2)17(28)14-24-18(23-7-12-29-3)27-10-8-26(9-11-27)16-6-4-5-15(13-16)19(20,21)22/h4-6,13H,7-12,14H2,1-3H3,(H,23,24)
InChIKeyOWTZSICHLXWNFM-UHFFFAOYSA-N
XLogP1.51
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[(2-methoxyethylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 111541262
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111513028
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234188
2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111363663
2-methyl-N-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111234051
2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111186907
N-[2-(dimethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride
CID 22163785
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110961763
2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111363658
2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111291090
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234109

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide (CID 111541344) is 2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide is COCCN/C(=N\CC(=O)N(C)C)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is OWTZSICHLXWNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O2/c1-25(2)17(28)14-24-18(23-7-12-29-3)27-10-8-26(9-11-27)16-6-4-5-15(13-16)19(20,21)22/h4-6,13H,7-12,14H2,1-3H3,(H,23,24).
What are the key properties of 2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 415.46 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111541344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).