ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate

C16H29F3N4O2 — CID 109376401

IUPACethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4O2/c1-4-20-15(21-8-6-7-14(24)25-5-2)23-11-9-22(10-12-23)13(3)16(17,18)19/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyVKDRFELKLPLXJE-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.86
Rot. Bonds7

About ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate

ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate (PubChem CID 109376401) has the molecular formula C16H29F3N4O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate
PubChem CID109376401
Molecular FormulaC16H29F3N4O2
Molecular Weight366.43 g/mol
Exact Mass366.22
IUPAC Nameethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4O2/c1-4-20-15(21-8-6-7-14(24)25-5-2)23-11-9-22(10-12-23)13(3)16(17,18)19/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyVKDRFELKLPLXJE-UHFFFAOYSA-N
XLogP1.86
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.86
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

Ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate;hydroiodide
CID 109376400
cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide
CID 109377022
cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate
CID 109377023
ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide
CID 109377128
ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate
CID 109377129
Methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate
CID 109377793
Methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 109379155
Methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
CID 109379156
N'-(4-ethoxybutyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379170
ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155471
ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate
CID 111155472
ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155473

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate (CID 109376401) is ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate is CCN/C(=N\CCCC(=O)OCC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate?
The InChIKey is VKDRFELKLPLXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2/c1-4-20-15(21-8-6-7-14(24)25-5-2)23-11-9-22(10-12-23)13(3)16(17,18)19/h13H,4-12H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate?
ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate has a molecular weight of 366.43 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate is sourced from PubChem (CID 109376401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).