N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H33F3IN5O — CID 109376174

IUPACN-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H32F3N5O.HI/c1-14(17(18,19)20)23-8-10-25(11-9-23)16(21-2)22-6-7-24(12-13-26-3)15-4-5-15;/h14-15H,4-13H2,1-3H3,(H,21,22);1H
InChIKeyVEADJBUFXAGYHI-UHFFFAOYSA-N
MW507.38 g/mol
LogP1.86
Rot. Bonds8

About N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376174) has the molecular formula C17H33F3IN5O and a molecular weight of 507.38 g/mol. Its IUPAC name is N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376174
Molecular FormulaC17H33F3IN5O
Molecular Weight507.38 g/mol
Exact Mass507.17
IUPAC NameN-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H32F3N5O.HI/c1-14(17(18,19)20)23-8-10-25(11-9-23)16(21-2)22-6-7-24(12-13-26-3)15-4-5-15;/h14-15H,4-13H2,1-3H3,(H,21,22);1H
InChIKeyVEADJBUFXAGYHI-UHFFFAOYSA-N
XLogP1.86
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 51.86
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-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376174) is N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCN(CCOC)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VEADJBUFXAGYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O.HI/c1-14(17(18,19)20)23-8-10-25(11-9-23)16(21-2)22-6-7-24(12-13-26-3)15-4-5-15;/h14-15H,4-13H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).