N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide

C17H31F3IN5O2 — CID 109378111

IUPACN,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
SMILESCC(N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCOC2)CC1)C(F)(F)F.I
InChIInChI=1S/C17H30F3N5O2.HI/c1-13(17(18,19)20)24-5-7-25(8-6-24)16(22-11-15(26)23(2)3)21-10-14-4-9-27-12-14;/h13-14H,4-12H2,1-3H3,(H,21,22);1H
InChIKeyHDRICJCMOGHKMR-UHFFFAOYSA-N
MW521.37 g/mol
LogP1.24
Rot. Bonds5

About N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide (PubChem CID 109378111) has the molecular formula C17H31F3IN5O2 and a molecular weight of 521.37 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
PubChem CID109378111
Molecular FormulaC17H31F3IN5O2
Molecular Weight521.37 g/mol
Exact Mass521.15
IUPAC NameN,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
SMILESCC(N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCOC2)CC1)C(F)(F)F.I
InChIInChI=1S/C17H30F3N5O2.HI/c1-13(17(18,19)20)24-5-7-25(8-6-24)16(22-11-15(26)23(2)3)21-10-14-4-9-27-12-14;/h13-14H,4-12H2,1-3H3,(H,21,22);1H
InChIKeyHDRICJCMOGHKMR-UHFFFAOYSA-N
XLogP1.24
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 51.24
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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Related Compounds

N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376524
N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376525
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109378112
2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109378468
2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109378469
2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109383411
2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 109383412
2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109383827
2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 109383828
N'-methyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109642722
N'-methyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
CID 109642723
N-ethyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109643494

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide (CID 109378111) is N,N-dimethyl-2-[[(oxolan-3-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-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(oxolan-3-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)NCC2CCOC2)CC1)C(F)(F)F.I.
What is the InChIKey of N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
The InChIKey is HDRICJCMOGHKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O2.HI/c1-13(17(18,19)20)24-5-7-25(8-6-24)16(22-11-15(26)23(2)3)21-10-14-4-9-27-12-14;/h13-14H,4-12H2,1-3H3,(H,21,22);1H.
What are the key properties of N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide has a molecular weight of 521.37 g/mol, XLogP of 1.24, 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-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 109378111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).