N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide

C18H33F3IN5O2 — CID 109376960

IUPACN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
SMILESCC(N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CC1)C(F)(F)F.I
InChIInChI=1S/C18H32F3N5O2.HI/c1-14(18(19,20)21)25-7-9-26(10-8-25)17(23-13-16(27)24(2)3)22-12-15-6-4-5-11-28-15;/h14-15H,4-13H2,1-3H3,(H,22,23);1H
InChIKeyYOWCLDGKVOXOSF-UHFFFAOYSA-N
MW535.39 g/mol
LogP1.78
Rot. Bonds5

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

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide (PubChem CID 109376960) has the molecular formula C18H33F3IN5O2 and a molecular weight of 535.39 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
PubChem CID109376960
Molecular FormulaC18H33F3IN5O2
Molecular Weight535.39 g/mol
Exact Mass535.16
IUPAC NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
SMILESCC(N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CC1)C(F)(F)F.I
InChIInChI=1S/C18H32F3N5O2.HI/c1-14(18(19,20)21)25-7-9-26(10-8-25)17(23-13-16(27)24(2)3)22-12-15-6-4-5-11-28-15;/h14-15H,4-13H2,1-3H3,(H,22,23);1H
InChIKeyYOWCLDGKVOXOSF-UHFFFAOYSA-N
XLogP1.78
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
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)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide (CID 109376960) is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide is CC(N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CC1)C(F)(F)F.I.
What is the InChIKey of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
The InChIKey is YOWCLDGKVOXOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O2.HI/c1-14(18(19,20)21)25-7-9-26(10-8-25)17(23-13-16(27)24(2)3)22-12-15-6-4-5-11-28-15;/h14-15H,4-13H2,1-3H3,(H,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide has a molecular weight of 535.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 109376960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).