methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate

C15H27F3N4O2 — CID 109379430

IUPACmethyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC(C)C(=O)OC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H27F3N4O2/c1-5-19-14(20-10-11(2)13(23)24-4)22-8-6-21(7-9-22)12(3)15(16,17)18/h11-12H,5-10H2,1-4H3,(H,19,20)
InChIKeyFLAHTJJXSPOFBX-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.33
Rot. Bonds5

About methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate

methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate (PubChem CID 109379430) has the molecular formula C15H27F3N4O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate
PubChem CID109379430
Molecular FormulaC15H27F3N4O2
Molecular Weight352.40 g/mol
Exact Mass352.21
IUPAC Namemethyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC(C)C(=O)OC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H27F3N4O2/c1-5-19-14(20-10-11(2)13(23)24-4)22-8-6-21(7-9-22)12(3)15(16,17)18/h11-12H,5-10H2,1-4H3,(H,19,20)
InChIKeyFLAHTJJXSPOFBX-UHFFFAOYSA-N
XLogP1.33
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate (CID 109379430) is methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate is CCN/C(=N\CC(C)C(=O)OC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate?
The InChIKey is FLAHTJJXSPOFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O2/c1-5-19-14(20-10-11(2)13(23)24-4)22-8-6-21(7-9-22)12(3)15(16,17)18/h11-12H,5-10H2,1-4H3,(H,19,20).
What are the key properties of methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate?
methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate has a molecular weight of 352.40 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate is sourced from PubChem (CID 109379430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).