N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C21H33F3IN5O — CID 109378274

IUPACN'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1ccccc1)N1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C21H32F3N5O.HI/c1-17(21(22,23)24)27-8-10-29(11-9-27)20(25-2)26-16-19(18-6-4-3-5-7-18)28-12-14-30-15-13-28;/h3-7,17,19H,8-16H2,1-2H3,(H,25,26);1H
InChIKeyHOXLJTVMNBSWGZ-UHFFFAOYSA-N
MW555.43 g/mol
LogP2.82
Rot. Bonds5

About N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378274) has the molecular formula C21H33F3IN5O and a molecular weight of 555.43 g/mol. Its IUPAC name is N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378274
Molecular FormulaC21H33F3IN5O
Molecular Weight555.43 g/mol
Exact Mass555.17
IUPAC NameN'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1ccccc1)N1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C21H32F3N5O.HI/c1-17(21(22,23)24)27-8-10-29(11-9-27)20(25-2)26-16-19(18-6-4-3-5-7-18)28-12-14-30-15-13-28;/h3-7,17,19H,8-16H2,1-2H3,(H,25,26);1H
InChIKeyHOXLJTVMNBSWGZ-UHFFFAOYSA-N
XLogP2.82
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.43
LogP ≤ 52.82
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378274) is N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(c1ccccc1)N1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HOXLJTVMNBSWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O.HI/c1-17(21(22,23)24)27-8-10-29(11-9-27)20(25-2)26-16-19(18-6-4-3-5-7-18)28-12-14-30-15-13-28;/h3-7,17,19H,8-16H2,1-2H3,(H,25,26);1H.
What are the key properties of N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 555.43 g/mol, XLogP of 2.82, 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-morpholin-4-yl-2-phenylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).