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

C18H35F3IN5O — CID 109376278

IUPACN-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H34F3N5O.HI/c1-4-22-17(23-13-15(2)14-24-9-11-27-12-10-24)26-7-5-25(6-8-26)16(3)18(19,20)21;/h15-16H,4-14H2,1-3H3,(H,22,23);1H
InChIKeyVKTDMYMRGOEQSQ-UHFFFAOYSA-N
MW521.41 g/mol
LogP2.11
Rot. Bonds6

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

N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376278) has the molecular formula C18H35F3IN5O and a molecular weight of 521.41 g/mol. Its IUPAC name is N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376278
Molecular FormulaC18H35F3IN5O
Molecular Weight521.41 g/mol
Exact Mass521.18
IUPAC NameN-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H34F3N5O.HI/c1-4-22-17(23-13-15(2)14-24-9-11-27-12-10-24)26-7-5-25(6-8-26)16(3)18(19,20)21;/h15-16H,4-14H2,1-3H3,(H,22,23);1H
InChIKeyVKTDMYMRGOEQSQ-UHFFFAOYSA-N
XLogP2.11
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 52.11
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-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376278) is N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)CN1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VKTDMYMRGOEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O.HI/c1-4-22-17(23-13-15(2)14-24-9-11-27-12-10-24)26-7-5-25(6-8-26)16(3)18(19,20)21;/h15-16H,4-14H2,1-3H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).