N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H35F3IN5 — CID 109376906

IUPACN-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC1CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H34F3N5.HI/c1-4-22-17(23-8-5-16-6-9-24(3)10-7-16)26-13-11-25(12-14-26)15(2)18(19,20)21;/h15-16H,4-14H2,1-3H3,(H,22,23);1H
InChIKeyFTYIZUSAGJIZQG-UHFFFAOYSA-N
MW505.41 g/mol
LogP2.87
Rot. Bonds5

About N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376906) has the molecular formula C18H35F3IN5 and a molecular weight of 505.41 g/mol. Its IUPAC name is N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376906
Molecular FormulaC18H35F3IN5
Molecular Weight505.41 g/mol
Exact Mass505.19
IUPAC NameN-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC1CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H34F3N5.HI/c1-4-22-17(23-8-5-16-6-9-24(3)10-7-16)26-13-11-25(12-14-26)15(2)18(19,20)21;/h15-16H,4-14H2,1-3H3,(H,22,23);1H
InChIKeyFTYIZUSAGJIZQG-UHFFFAOYSA-N
XLogP2.87
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 52.87
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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Related Compounds

N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376096
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376097
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376122
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376134
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376135
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376154
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376155
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376236
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376237
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376240
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376241
N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376244

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376906) is N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC1CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FTYIZUSAGJIZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5.HI/c1-4-22-17(23-8-5-16-6-9-24(3)10-7-16)26-13-11-25(12-14-26)15(2)18(19,20)21;/h15-16H,4-14H2,1-3H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 505.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).