N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C20H38F3N5 — CID 109378315

IUPACN-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCCN(CC(C)C)C1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C20H38F3N5/c1-5-24-19(25-13-18-7-6-8-26(15-18)14-16(2)3)28-11-9-27(10-12-28)17(4)20(21,22)23/h16-18H,5-15H2,1-4H3,(H,24,25)
InChIKeyYFKINKGXZBWULX-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.89
Rot. Bonds6

About N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378315) has the molecular formula C20H38F3N5 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378315
Molecular FormulaC20H38F3N5
Molecular Weight405.55 g/mol
Exact Mass405.31
IUPAC NameN-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCCN(CC(C)C)C1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C20H38F3N5/c1-5-24-19(25-13-18-7-6-8-26(15-18)14-16(2)3)28-11-9-27(10-12-28)17(4)20(21,22)23/h16-18H,5-15H2,1-4H3,(H,24,25)
InChIKeyYFKINKGXZBWULX-UHFFFAOYSA-N
XLogP2.89
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.89
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'}

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Related Compounds

2-(1-Methylpiperidin-4-yl)-1-(1-piperazin-1-ylethylidene)-3-(1,1,1-trifluoropropan-2-yl)guanidine
CID 173815057
N'-methyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376059
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376075
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-[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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378315) is N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC1CCCN(CC(C)C)C1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is YFKINKGXZBWULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38F3N5/c1-5-24-19(25-13-18-7-6-8-26(15-18)14-16(2)3)28-11-9-27(10-12-28)17(4)20(21,22)23/h16-18H,5-15H2,1-4H3,(H,24,25).
What are the key properties of N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 405.55 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).