N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H33F3IN5O — CID 109376196

IUPACN'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N1CCCCC1C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H32F3N5O.HI/c1-14-6-4-5-9-26(14)16(27)7-8-23-17(22-3)25-12-10-24(11-13-25)15(2)18(19,20)21;/h14-15H,4-13H2,1-3H3,(H,22,23);1H
InChIKeyUUHPGFJMGPMWJW-UHFFFAOYSA-N
MW519.39 g/mol
LogP2.54
Rot. Bonds4

About N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376196) has the molecular formula C18H33F3IN5O and a molecular weight of 519.39 g/mol. Its IUPAC name is N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376196
Molecular FormulaC18H33F3IN5O
Molecular Weight519.39 g/mol
Exact Mass519.17
IUPAC NameN'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N1CCCCC1C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H32F3N5O.HI/c1-14-6-4-5-9-26(14)16(27)7-8-23-17(22-3)25-12-10-24(11-13-25)15(2)18(19,20)21;/h14-15H,4-13H2,1-3H3,(H,22,23);1H
InChIKeyUUHPGFJMGPMWJW-UHFFFAOYSA-N
XLogP2.54
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.39
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376196) is N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCC(=O)N1CCCCC1C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UUHPGFJMGPMWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O.HI/c1-14-6-4-5-9-26(14)16(27)7-8-23-17(22-3)25-12-10-24(11-13-25)15(2)18(19,20)21;/h14-15H,4-13H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 519.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).