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

C14H25F3N4O2 — CID 109377793

IUPACmethyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4O2/c1-4-18-13(19-6-5-12(22)23-3)21-9-7-20(8-10-21)11(2)14(15,16)17/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeyONXVFZMDGVVXLD-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.08
Rot. Bonds5

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

methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate (PubChem CID 109377793) has the molecular formula C14H25F3N4O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate
PubChem CID109377793
Molecular FormulaC14H25F3N4O2
Molecular Weight338.37 g/mol
Exact Mass338.19
IUPAC Namemethyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4O2/c1-4-18-13(19-6-5-12(22)23-3)21-9-7-20(8-10-21)11(2)14(15,16)17/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeyONXVFZMDGVVXLD-UHFFFAOYSA-N
XLogP1.08
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.08
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]propanoate?
The IUPAC name of methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate (CID 109377793) is methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate.
What is the SMILES notation for methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate?
The canonical SMILES for methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate is CCN/C(=N\CCC(=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]propanoate?
The InChIKey is ONXVFZMDGVVXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O2/c1-4-18-13(19-6-5-12(22)23-3)21-9-7-20(8-10-21)11(2)14(15,16)17/h11H,4-10H2,1-3H3,(H,18,19).
What are the key properties of methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate?
methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate has a molecular weight of 338.37 g/mol, XLogP of 1.08, 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]propanoate is sourced from PubChem (CID 109377793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).