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

C17H26F3IN4O2 — CID 109377476

IUPACN-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(OC)ccc1O)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H25F3N4O2.HI/c1-12(17(18,19)20)23-6-8-24(9-7-23)16(21-2)22-11-13-10-14(26-3)4-5-15(13)25;/h4-5,10,12,25H,6-9,11H2,1-3H3,(H,21,22);1H
InChIKeyNMMAXTODZPKKPF-UHFFFAOYSA-N
MW502.32 g/mol
LogP2.66
Rot. Bonds4

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

N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377476) has the molecular formula C17H26F3IN4O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377476
Molecular FormulaC17H26F3IN4O2
Molecular Weight502.32 g/mol
Exact Mass502.11
IUPAC NameN-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(OC)ccc1O)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H25F3N4O2.HI/c1-12(17(18,19)20)23-6-8-24(9-7-23)16(21-2)22-11-13-10-14(26-3)4-5-15(13)25;/h4-5,10,12,25H,6-9,11H2,1-3H3,(H,21,22);1H
InChIKeyNMMAXTODZPKKPF-UHFFFAOYSA-N
XLogP2.66
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.32
LogP ≤ 52.66
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
4-[2-(3-Aminopropoxy)-5-methoxybenzyl]piperazine-1-carboximidamide
CID 516507
6-[3-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-phenylpiperidin-1-yl]hexan-1-ol
CID 10277501
1,3-Bis-(2-methoxy-5-trifluoromethoxybenzyl)imidazolidin-2-ylideneamine
CID 24752187
(2S,3S)-3-(2-Hydroxy-5-trifluoromethoxybenzyl)amino-2-phenylpiperidine Hydrochloride
CID 69240135
(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 71170974
[1-[2,2-Dimethyl-6-(trifluoromethoxy)chromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide
CID 88367806
[1-[6-(Difluoromethoxy)-2,2-dimethylchromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide
CID 88367816
[1-[6-(difluoromethoxy)-2,2-dimethylchromen-4-yl]-5,6-dihydro-4H-pyrimidin-2-yl]cyanamide
CID 88368034

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377476) is N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cc(OC)ccc1O)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NMMAXTODZPKKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2.HI/c1-12(17(18,19)20)23-6-8-24(9-7-23)16(21-2)22-11-13-10-14(26-3)4-5-15(13)25;/h4-5,10,12,25H,6-9,11H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 502.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).