ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide

C15H28F3IN4O2 — CID 109377128

IUPACethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H27F3N4O2.HI/c1-4-24-13(23)6-5-7-20-14(19-3)22-10-8-21(9-11-22)12(2)15(16,17)18;/h12H,4-11H2,1-3H3,(H,19,20);1H
InChIKeyFYVRUBONWAGGQE-UHFFFAOYSA-N
MW480.31 g/mol
LogP2.09
Rot. Bonds6

About ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide (PubChem CID 109377128) has the molecular formula C15H28F3IN4O2 and a molecular weight of 480.31 g/mol. Its IUPAC name is ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide
PubChem CID109377128
Molecular FormulaC15H28F3IN4O2
Molecular Weight480.31 g/mol
Exact Mass480.12
IUPAC Nameethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H27F3N4O2.HI/c1-4-24-13(23)6-5-7-20-14(19-3)22-10-8-21(9-11-22)12(2)15(16,17)18;/h12H,4-11H2,1-3H3,(H,19,20);1H
InChIKeyFYVRUBONWAGGQE-UHFFFAOYSA-N
XLogP2.09
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 52.09
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'}, {'alert_name': 'iodine', '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
Ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate
CID 109376401
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
CID 109377129
methyl 5-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide
CID 109377152
Methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 109377792
methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide
CID 109379001
methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate
CID 109379002
N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379341
N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379342
Ethyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate;hydroiodide
CID 109471234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide (CID 109377128) is ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide is CCOC(=O)CCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide?
The InChIKey is FYVRUBONWAGGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O2.HI/c1-4-24-13(23)6-5-7-20-14(19-3)22-10-8-21(9-11-22)12(2)15(16,17)18;/h12H,4-11H2,1-3H3,(H,19,20);1H.
What are the key properties of ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide has a molecular weight of 480.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 109377128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).