N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide

C20H24F3N5O — CID 87855860

IUPACN-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide
SMILESON/C(=N\c1ccccc1)c1ccc(NCCN2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)17-14-15(19(27-29)26-16-4-2-1-3-5-16)6-7-18(17)25-10-13-28-11-8-24-9-12-28/h1-7,14,24-25,29H,8-13H2,(H,26,27)
InChIKeyVNEWGJQXKNLIAS-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.08
Rot. Bonds6

About N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide

N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide (PubChem CID 87855860) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide
PubChem CID87855860
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC NameN-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide
SMILESON/C(=N\c1ccccc1)c1ccc(NCCN2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)17-14-15(19(27-29)26-16-4-2-1-3-5-16)6-7-18(17)25-10-13-28-11-8-24-9-12-28/h1-7,14,24-25,29H,8-13H2,(H,26,27)
InChIKeyVNEWGJQXKNLIAS-UHFFFAOYSA-N
XLogP3.08
TPSA71.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide (CID 87855860) is N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide is ON/C(=N\c1ccccc1)c1ccc(NCCN2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is VNEWGJQXKNLIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c21-20(22,23)17-14-15(19(27-29)26-16-4-2-1-3-5-16)6-7-18(17)25-10-13-28-11-8-24-9-12-28/h1-7,14,24-25,29H,8-13H2,(H,26,27).
What are the key properties of N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide?
N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 407.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N'-phenyl-4-(2-piperazin-1-ylethylamino)-3-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 87855860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).