N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C16H25F3IN5 — CID 109378113

IUPACN'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1cccnc1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H24F3N5.HI/c1-13(16(17,18)19)23-8-10-24(11-9-23)15(20-2)22-7-5-14-4-3-6-21-12-14;/h3-4,6,12-13H,5,7-11H2,1-2H3,(H,20,22);1H
InChIKeyNKCIPKDAKJDYCS-UHFFFAOYSA-N
MW471.31 g/mol
LogP2.39
Rot. Bonds4

About N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378113) has the molecular formula C16H25F3IN5 and a molecular weight of 471.31 g/mol. Its IUPAC name is N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378113
Molecular FormulaC16H25F3IN5
Molecular Weight471.31 g/mol
Exact Mass471.11
IUPAC NameN'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1cccnc1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H24F3N5.HI/c1-13(16(17,18)19)23-8-10-24(11-9-23)15(20-2)22-7-5-14-4-3-6-21-12-14;/h3-4,6,12-13H,5,7-11H2,1-2H3,(H,20,22);1H
InChIKeyNKCIPKDAKJDYCS-UHFFFAOYSA-N
XLogP2.39
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 109378687
N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376161
N-[2-(4-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376211
N',4-dimethyl-N-(2-pyridin-3-ylethyl)piperidine-1-carboximidamide
CID 111211399
N'-methyl-N-[3-(2-phenylethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379268
4-ethoxy-N'-methyl-N-(2-pyridin-3-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111959434
4-(3-chlorophenyl)-N'-methyl-N-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111186842
N'-methyl-N-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377596
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378651
N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109378987
N'-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376581
N',3-dimethyl-N-(2-pyridin-3-ylethyl)piperidine-1-carboximidamide
CID 111145936

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378113) is N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1cccnc1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NKCIPKDAKJDYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5.HI/c1-13(16(17,18)19)23-8-10-24(11-9-23)15(20-2)22-7-5-14-4-3-6-21-12-14;/h3-4,6,12-13H,5,7-11H2,1-2H3,(H,20,22);1H.
What are the key properties of N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 471.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).