N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide

C20H37F3IN5O2 — CID 110033930

IUPACN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCCO1.I
InChIInChI=1S/C20H36F3N5O2.HI/c1-27(2)18(29)14-26-19(25-13-17-5-3-4-12-30-17)24-9-6-16-7-10-28(11-8-16)15-20(21,22)23;/h16-17H,3-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyXFUBECBPFUODOS-UHFFFAOYSA-N
MW563.45 g/mol
LogP2.46
Rot. Bonds8

About N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110033930) has the molecular formula C20H37F3IN5O2 and a molecular weight of 563.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID110033930
Molecular FormulaC20H37F3IN5O2
Molecular Weight563.45 g/mol
Exact Mass563.19
IUPAC NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCCO1.I
InChIInChI=1S/C20H36F3N5O2.HI/c1-27(2)18(29)14-26-19(25-13-17-5-3-4-12-30-17)24-9-6-16-7-10-28(11-8-16)15-20(21,22)23;/h16-17H,3-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyXFUBECBPFUODOS-UHFFFAOYSA-N
XLogP2.46
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide (CID 110033930) is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCCO1.I.
What is the InChIKey of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is XFUBECBPFUODOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F3N5O2.HI/c1-27(2)18(29)14-26-19(25-13-17-5-3-4-12-30-17)24-9-6-16-7-10-28(11-8-16)15-20(21,22)23;/h16-17H,3-15H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 563.45 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110033930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).