N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C17H30F3N5O2 — CID 111301957

IUPACN'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H30F3N5O2/c1-21-16(22-6-4-7-23(2)13-17(18,19)20)25-10-8-24(9-11-25)15(26)14-5-3-12-27-14/h14H,3-13H2,1-2H3,(H,21,22)
InChIKeyFDFJJPQGROVDGN-UHFFFAOYSA-N
MW393.45 g/mol
LogP0.77
Rot. Bonds6

About N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301957) has the molecular formula C17H30F3N5O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301957
Molecular FormulaC17H30F3N5O2
Molecular Weight393.45 g/mol
Exact Mass393.24
IUPAC NameN'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H30F3N5O2/c1-21-16(22-6-4-7-23(2)13-17(18,19)20)25-10-8-24(9-11-25)15(26)14-5-3-12-27-14/h14H,3-13H2,1-2H3,(H,21,22)
InChIKeyFDFJJPQGROVDGN-UHFFFAOYSA-N
XLogP0.77
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide
CID 111300911
N-[4-(2-methoxyethoxy)butyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300876
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300750
N-methyl-3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 119131848
N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301589
N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302541
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301957) is N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(\NCCCN(C)CC(F)(F)F)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is FDFJJPQGROVDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O2/c1-21-16(22-6-4-7-23(2)13-17(18,19)20)25-10-8-24(9-11-25)15(26)14-5-3-12-27-14/h14H,3-13H2,1-2H3,(H,21,22).
What are the key properties of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 393.45 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).