N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide

C15H31F3IN5O — CID 111382764

IUPACN-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCN(C)CC(F)(F)F.I
InChIInChI=1S/C15H30F3N5O.HI/c1-6-19-13(21-10-12(24)22-14(2,3)4)20-8-7-9-23(5)11-15(16,17)18;/h6-11H2,1-5H3,(H,22,24)(H2,19,20,21);1H
InChIKeyCMHKRMASUORWAW-UHFFFAOYSA-N
MW481.35 g/mol
LogP1.96
Rot. Bonds8

About N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111382764) has the molecular formula C15H31F3IN5O and a molecular weight of 481.35 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111382764
Molecular FormulaC15H31F3IN5O
Molecular Weight481.35 g/mol
Exact Mass481.15
IUPAC NameN-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCN(C)CC(F)(F)F.I
InChIInChI=1S/C15H30F3N5O.HI/c1-6-19-13(21-10-12(24)22-14(2,3)4)20-8-7-9-23(5)11-15(16,17)18;/h6-11H2,1-5H3,(H,22,24)(H2,19,20,21);1H
InChIKeyCMHKRMASUORWAW-UHFFFAOYSA-N
XLogP1.96
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide (CID 111382764) is N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCCN(C)CC(F)(F)F.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is CMHKRMASUORWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5O.HI/c1-6-19-13(21-10-12(24)22-14(2,3)4)20-8-7-9-23(5)11-15(16,17)18;/h6-11H2,1-5H3,(H,22,24)(H2,19,20,21);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 481.35 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111382764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).