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

C19H28F3N5O — CID 111363663

IUPAC2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H28F3N5O/c1-4-23-18(24-13-17(28)25(2)3)27-10-8-26(9-11-27)14-15-6-5-7-16(12-15)19(20,21)22/h5-7,12H,4,8-11,13-14H2,1-3H3,(H,23,24)
InChIKeyOVYYQIQURKBDAT-UHFFFAOYSA-N
MW399.46 g/mol
LogP1.88
Rot. Bonds5

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

2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111363663) has the molecular formula C19H28F3N5O and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111363663
Molecular FormulaC19H28F3N5O
Molecular Weight399.46 g/mol
Exact Mass399.22
IUPAC Name2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H28F3N5O/c1-4-23-18(24-13-17(28)25(2)3)27-10-8-26(9-11-27)14-15-6-5-7-16(12-15)19(20,21)22/h5-7,12H,4,8-11,13-14H2,1-3H3,(H,23,24)
InChIKeyOVYYQIQURKBDAT-UHFFFAOYSA-N
XLogP1.88
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
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-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111363658
2-[[(4-benzylpiperazin-1-yl)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111493284
2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111541344
2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110960277
2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048078
N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111984739
N-ethyl-2-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetyl]amino]acetamide
CID 8861904
2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048077
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110961763
2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110053630
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide (CID 111363663) is 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide is CCN/C(=N\CC(=O)N(C)C)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is OVYYQIQURKBDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O/c1-4-23-18(24-13-17(28)25(2)3)27-10-8-26(9-11-27)14-15-6-5-7-16(12-15)19(20,21)22/h5-7,12H,4,8-11,13-14H2,1-3H3,(H,23,24).
What are the key properties of 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 399.46 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111363663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).