N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide

C24H27F3N4O2 — CID 137048744

IUPACN-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESC=CCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C24H27F3N4O2/c1-2-4-19-5-3-6-20(23(19)33)15-28-29-22(32)17-31-13-11-30(12-14-31)16-18-7-9-21(10-8-18)24(25,26)27/h2-3,5-10,15,33H,1,4,11-14,16-17H2,(H,29,32)
InChIKeyIEAVQBPWJFNHOV-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.41
Rot. Bonds8

About N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide

N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide (PubChem CID 137048744) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
PubChem CID137048744
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC NameN-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESC=CCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C24H27F3N4O2/c1-2-4-19-5-3-6-20(23(19)33)15-28-29-22(32)17-31-13-11-30(12-14-31)16-18-7-9-21(10-8-18)24(25,26)27/h2-3,5-10,15,33H,1,4,11-14,16-17H2,(H,29,32)
InChIKeyIEAVQBPWJFNHOV-UHFFFAOYSA-N
XLogP3.41
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137084624
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide;2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide;2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide;2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 172933494
[3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate
CID 137118023
2-(4-benzoylpiperazin-1-yl)-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137013176
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 135912289
2-(4-benzylpiperazin-1-yl)-N-[(Z)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013199
2-(4-benzylpiperazin-1-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6146827
2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135896337
2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide
CID 137072839
2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137013171
N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 136510235
2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6865035

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide (CID 137048744) is N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide is C=CCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O.
What is the InChIKey of N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The InChIKey is IEAVQBPWJFNHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-2-4-19-5-3-6-20(23(19)33)15-28-29-22(32)17-31-13-11-30(12-14-31)16-18-7-9-21(10-8-18)24(25,26)27/h2-3,5-10,15,33H,1,4,11-14,16-17H2,(H,29,32).
What are the key properties of N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide has a molecular weight of 460.50 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 137048744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).