N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H28F3IN4O2 — CID 109378346

IUPACN-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H27F3N4O2.HI/c1-4-22-17(23-12-14-11-15(27-3)5-6-16(14)26)25-9-7-24(8-10-25)13(2)18(19,20)21;/h5-6,11,13,26H,4,7-10,12H2,1-3H3,(H,22,23);1H
InChIKeyIVPAZDOWVIFZNL-UHFFFAOYSA-N
MW516.35 g/mol
LogP3.05
Rot. Bonds5

About N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378346) has the molecular formula C18H28F3IN4O2 and a molecular weight of 516.35 g/mol. Its IUPAC name is N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378346
Molecular FormulaC18H28F3IN4O2
Molecular Weight516.35 g/mol
Exact Mass516.12
IUPAC NameN-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H27F3N4O2.HI/c1-4-22-17(23-12-14-11-15(27-3)5-6-16(14)26)25-9-7-24(8-10-25)13(2)18(19,20)21;/h5-6,11,13,26H,4,7-10,12H2,1-3H3,(H,22,23);1H
InChIKeyIVPAZDOWVIFZNL-UHFFFAOYSA-N
XLogP3.05
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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

2-[[(2-Phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenol
CID 9929090
Unii-J41vun24GM
CID 44327794
2-[[[(2S,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)phenol
CID 154699698
4-[Amino(imino)methyl]-1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]piperazin-1-ium
CID 21145409
(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 71170974
[1-[6-(Difluoromethoxy)-2,2-dimethylchromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide
CID 88367816
6-[4-(2-Hydroxy-5-trifluoromethoxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 135879445
ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene
CID 143519471
ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane
CID 143816457
2-[[4-[(4-Fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol
CID 4742427
4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide
CID 55590450
1-[[2-(Difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine
CID 75514185

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378346) is N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(OC)ccc1O)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IVPAZDOWVIFZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2.HI/c1-4-22-17(23-12-14-11-15(27-3)5-6-16(14)26)25-9-7-24(8-10-25)13(2)18(19,20)21;/h5-6,11,13,26H,4,7-10,12H2,1-3H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 516.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).