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

C18H27F3N4O2 — CID 109378347

IUPACN-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H27F3N4O2/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)
InChIKeyVGTWEHCTNIFGQI-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.43
Rot. Bonds5

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

N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378347) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378347
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC NameN-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H27F3N4O2/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)
InChIKeyVGTWEHCTNIFGQI-UHFFFAOYSA-N
XLogP2.43
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.43
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'}

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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
(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-[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
benzene;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 142835645
ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene
CID 143519471

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?
The IUPAC name of N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378347) is N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\Cc1cc(OC)ccc1O)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is VGTWEHCTNIFGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/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).
What are the key properties of N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 388.43 g/mol, XLogP of 2.43, 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 is sourced from PubChem (CID 109378347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).