2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide

C17H32F3N5O2 — CID 109378469

IUPAC2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O2/c1-5-27-12-6-7-21-16(22-13-15(26)23(3)4)25-10-8-24(9-11-25)14(2)17(18,19)20/h14H,5-13H2,1-4H3,(H,21,22)
InChIKeyXXWGNRRVKCBOSY-UHFFFAOYSA-N
MW395.47 g/mol
LogP1.02
Rot. Bonds8

About 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide

2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 109378469) has the molecular formula C17H32F3N5O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
PubChem CID109378469
Molecular FormulaC17H32F3N5O2
Molecular Weight395.47 g/mol
Exact Mass395.25
IUPAC Name2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O2/c1-5-27-12-6-7-21-16(22-13-15(26)23(3)4)25-10-8-24(9-11-25)14(2)17(18,19)20/h14H,5-13H2,1-4H3,(H,21,22)
InChIKeyXXWGNRRVKCBOSY-UHFFFAOYSA-N
XLogP1.02
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.02
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

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376456
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109376457
N-(3-ethoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376470
N-(3-ethoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376471
2-[[(2-methoxyethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109376478
2-[[(2-methoxyethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109376479
N-(2-methoxyethyl)-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109376561
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376621
N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376723
2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109376954
2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109376955
N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376966

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide (CID 109378469) is 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide is CCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is XXWGNRRVKCBOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O2/c1-5-27-12-6-7-21-16(22-13-15(26)23(3)4)25-10-8-24(9-11-25)14(2)17(18,19)20/h14H,5-13H2,1-4H3,(H,21,22).
What are the key properties of 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 395.47 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 109378469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).