N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide

C24H28FN5O2 — CID 140681376

IUPACN-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide
SMILES[C-]#[N+]c1ccc(CN2CCN(CC(=O)N/N=C/c3cc(F)cc(CCC)c3O)CC2)cc1
InChIInChI=1S/C24H28FN5O2/c1-3-4-19-13-21(25)14-20(24(19)32)15-27-28-23(31)17-30-11-9-29(10-12-30)16-18-5-7-22(26-2)8-6-18/h5-8,13-15,32H,3-4,9-12,16-17H2,1H3,(H,28,31)/b27-15+
InChIKeyVDSZMNHMDABFBZ-JFLMPSFJSA-N
MW437.52 g/mol
LogP3.30
Rot. Bonds8

About N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide

N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 140681376) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide
PubChem CID140681376
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC NameN-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide
SMILES[C-]#[N+]c1ccc(CN2CCN(CC(=O)N/N=C/c3cc(F)cc(CCC)c3O)CC2)cc1
InChIInChI=1S/C24H28FN5O2/c1-3-4-19-13-21(25)14-20(24(19)32)15-27-28-23(31)17-30-11-9-29(10-12-30)16-18-5-7-22(26-2)8-6-18/h5-8,13-15,32H,3-4,9-12,16-17H2,1H3,(H,28,31)/b27-15+
InChIKeyVDSZMNHMDABFBZ-JFLMPSFJSA-N
XLogP3.30
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 136510235
2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013193
2-(4-benzylpiperazin-1-yl)-N-[(Z)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013199
2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135487283
N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 136952974
2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137013171
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 135538879
2-(4-benzylpiperazin-1-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 4194435
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6868355
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
2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6865035
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 137048744

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide (CID 140681376) is N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide is [C-]#[N+]c1ccc(CN2CCN(CC(=O)N/N=C/c3cc(F)cc(CCC)c3O)CC2)cc1.
What is the InChIKey of N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is VDSZMNHMDABFBZ-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-3-4-19-13-21(25)14-20(24(19)32)15-27-28-23(31)17-30-11-9-29(10-12-30)16-18-5-7-22(26-2)8-6-18/h5-8,13-15,32H,3-4,9-12,16-17H2,1H3,(H,28,31)/b27-15+.
What are the key properties of N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide?
N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 437.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 140681376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).