2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C14H25F3IN5O2 — CID 111493635

IUPAC2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C14H24F3N5O2.HI/c1-4-18-13(22-7-5-21(6-8-22)11(2)23)19-9-12(24)20(3)10-14(15,16)17;/h4-10H2,1-3H3,(H,18,19);1H
InChIKeyZRGLUJKCQCOJFT-UHFFFAOYSA-N
MW479.29 g/mol
LogP0.75
Rot. Bonds4

About 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111493635) has the molecular formula C14H25F3IN5O2 and a molecular weight of 479.29 g/mol. Its IUPAC name is 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111493635
Molecular FormulaC14H25F3IN5O2
Molecular Weight479.29 g/mol
Exact Mass479.10
IUPAC Name2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C14H24F3N5O2.HI/c1-4-18-13(22-7-5-21(6-8-22)11(2)23)19-9-12(24)20(3)10-14(15,16)17;/h4-10H2,1-3H3,(H,18,19);1H
InChIKeyZRGLUJKCQCOJFT-UHFFFAOYSA-N
XLogP0.75
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
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 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111493635) is 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is ZRGLUJKCQCOJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N5O2.HI/c1-4-18-13(22-7-5-21(6-8-22)11(2)23)19-9-12(24)20(3)10-14(15,16)17;/h4-10H2,1-3H3,(H,18,19);1H.
What are the key properties of 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 479.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111493635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).