methyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate

C14H25F3N4O2 — CID 109378642

IUPACmethyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate
SMILESC/N=C(\NCC(C)C(=O)OC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4O2/c1-10(12(22)23-4)9-19-13(18-3)21-7-5-20(6-8-21)11(2)14(15,16)17/h10-11H,5-9H2,1-4H3,(H,18,19)
InChIKeyMXJLDBBFNWYTDC-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.94
Rot. Bonds4

About methyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate

methyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate (PubChem CID 109378642) has the molecular formula C14H25F3N4O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate
PubChem CID109378642
Molecular FormulaC14H25F3N4O2
Molecular Weight338.37 g/mol
Exact Mass338.19
IUPAC Namemethyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate
SMILESC/N=C(\NCC(C)C(=O)OC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4O2/c1-10(12(22)23-4)9-19-13(18-3)21-7-5-20(6-8-21)11(2)14(15,16)17/h10-11H,5-9H2,1-4H3,(H,18,19)
InChIKeyMXJLDBBFNWYTDC-UHFFFAOYSA-N
XLogP0.94
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.94
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 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate (CID 109378642) is methyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate is C/N=C(\NCC(C)C(=O)OC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of methyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate?
The InChIKey is MXJLDBBFNWYTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O2/c1-10(12(22)23-4)9-19-13(18-3)21-7-5-20(6-8-21)11(2)14(15,16)17/h10-11H,5-9H2,1-4H3,(H,18,19).
What are the key properties of methyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate?
methyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate has a molecular weight of 338.37 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate is sourced from PubChem (CID 109378642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).