4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide

C20H23F3N4O — CID 111184432

IUPAC4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H23F3N4O/c1-24-19(25-14-15-6-8-16(9-7-15)20(21,22)23)27-12-10-26(11-13-27)17-4-2-3-5-18(17)28/h2-9,28H,10-14H2,1H3,(H,24,25)
InChIKeyADPVIKMBDRVJDM-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.31
Rot. Bonds3

About 4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide

4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 111184432) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID111184432
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H23F3N4O/c1-24-19(25-14-15-6-8-16(9-7-15)20(21,22)23)27-12-10-26(11-13-27)17-4-2-3-5-18(17)28/h2-9,28H,10-14H2,1H3,(H,24,25)
InChIKeyADPVIKMBDRVJDM-UHFFFAOYSA-N
XLogP3.31
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111185957
N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111977341
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184554
4-(2-hydroxyphenyl)-N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111184400
4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111185383
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184594
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111185138
N-butan-2-yl-4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111186112
4-(2-hydroxyphenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111185720
2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111184427
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184191

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 111184432) is 4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is ADPVIKMBDRVJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-24-19(25-14-15-6-8-16(9-7-15)20(21,22)23)27-12-10-26(11-13-27)17-4-2-3-5-18(17)28/h2-9,28H,10-14H2,1H3,(H,24,25).
What are the key properties of 4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide?
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 392.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111184432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).