N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C17H32F3N5O — CID 109378542

IUPACN'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)CN1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O/c1-14(13-23-8-10-26-11-9-23)12-22-16(21-3)25-6-4-24(5-7-25)15(2)17(18,19)20/h14-15H,4-13H2,1-3H3,(H,21,22)
InChIKeyWYEYAUQXZHUAQV-UHFFFAOYSA-N
MW379.47 g/mol
LogP1.10
Rot. Bonds5

About N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378542) has the molecular formula C17H32F3N5O and a molecular weight of 379.47 g/mol. Its IUPAC name is N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378542
Molecular FormulaC17H32F3N5O
Molecular Weight379.47 g/mol
Exact Mass379.26
IUPAC NameN'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)CN1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O/c1-14(13-23-8-10-26-11-9-23)12-22-16(21-3)25-6-4-24(5-7-25)15(2)17(18,19)20/h14-15H,4-13H2,1-3H3,(H,21,22)
InChIKeyWYEYAUQXZHUAQV-UHFFFAOYSA-N
XLogP1.10
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.10
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'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378542) is N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC(C)CN1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is WYEYAUQXZHUAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O/c1-14(13-23-8-10-26-11-9-23)12-22-16(21-3)25-6-4-24(5-7-25)15(2)17(18,19)20/h14-15H,4-13H2,1-3H3,(H,21,22).
What are the key properties of N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 379.47 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).