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

C18H34F3N5O — CID 109379218

IUPACN-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(CCOC)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H34F3N5O/c1-15(18(19,20)21)25-8-10-26(11-9-25)17(22-2)23-14-16-4-6-24(7-5-16)12-13-27-3/h15-16H,4-14H2,1-3H3,(H,22,23)
InChIKeyTXRCJVFLSJBOEM-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.49
Rot. Bonds6

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

N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379218) has the molecular formula C18H34F3N5O and a molecular weight of 393.50 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379218
Molecular FormulaC18H34F3N5O
Molecular Weight393.50 g/mol
Exact Mass393.27
IUPAC NameN-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(CCOC)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H34F3N5O/c1-15(18(19,20)21)25-8-10-26(11-9-25)17(22-2)23-14-16-4-6-24(7-5-16)12-13-27-3/h15-16H,4-14H2,1-3H3,(H,22,23)
InChIKeyTXRCJVFLSJBOEM-UHFFFAOYSA-N
XLogP1.49
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.49
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379218) is N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC1CCN(CCOC)CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is TXRCJVFLSJBOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O/c1-15(18(19,20)21)25-8-10-26(11-9-25)17(22-2)23-14-16-4-6-24(7-5-16)12-13-27-3/h15-16H,4-14H2,1-3H3,(H,22,23).
What are the key properties of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 393.50 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).