N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide

C16H31F3IN5O — CID 109376350

IUPACN-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O.HI/c1-6-20-14(21-11-13(25)22-15(3,4)5)24-9-7-23(8-10-24)12(2)16(17,18)19;/h12H,6-11H2,1-5H3,(H,20,21)(H,22,25);1H
InChIKeyTXPZPIFTTDEVGX-UHFFFAOYSA-N
MW493.36 g/mol
LogP2.05
Rot. Bonds4

About N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide (PubChem CID 109376350) has the molecular formula C16H31F3IN5O and a molecular weight of 493.36 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
PubChem CID109376350
Molecular FormulaC16H31F3IN5O
Molecular Weight493.36 g/mol
Exact Mass493.15
IUPAC NameN-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O.HI/c1-6-20-14(21-11-13(25)22-15(3,4)5)24-9-7-23(8-10-24)12(2)16(17,18)19;/h12H,6-11H2,1-5H3,(H,20,21)(H,22,25);1H
InChIKeyTXPZPIFTTDEVGX-UHFFFAOYSA-N
XLogP2.05
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide (CID 109376350) is N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
The InChIKey is TXPZPIFTTDEVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O.HI/c1-6-20-14(21-11-13(25)22-15(3,4)5)24-9-7-23(8-10-24)12(2)16(17,18)19;/h12H,6-11H2,1-5H3,(H,20,21)(H,22,25);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide has a molecular weight of 493.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 109376350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).