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

C24H28FN5O2 — CID 136510224

IUPAC2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
SMILESCCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c1O
InChIInChI=1S/C24H28FN5O2/c1-2-3-20-12-22(25)13-21(24(20)32)15-27-28-23(31)17-30-10-8-29(9-11-30)16-19-6-4-18(14-26)5-7-19/h4-7,12-13,15,32H,2-3,8-11,16-17H2,1H3,(H,28,31)/b27-15+
InChIKeyVPMULIRPRZPMDB-JFLMPSFJSA-N
MW437.52 g/mol
LogP2.62
Rot. Bonds8

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

2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide (PubChem CID 136510224) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
PubChem CID136510224
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
SMILESCCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c1O
InChIInChI=1S/C24H28FN5O2/c1-2-3-20-12-22(25)13-21(24(20)32)15-27-28-23(31)17-30-10-8-29(9-11-30)16-19-6-4-18(14-26)5-7-19/h4-7,12-13,15,32H,2-3,8-11,16-17H2,1H3,(H,28,31)/b27-15+
InChIKeyVPMULIRPRZPMDB-JFLMPSFJSA-N
XLogP2.62
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

Pac-1
CID 135421197
(E)-2-(4-benzylpiperazin-1-yl)-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135501892
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-benzyl-1-piperazinyl)acetohydrazide
CID 135457726
N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide
CID 1185541
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 135873631
2-(4-benzylpiperazin-1-yl)-N-[(E)-[2-hydroxy-3,5-bis(prop-2-enyl)phenyl]methylideneamino]acetamide
CID 135875939
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875948
2-(4-benzylpiperidin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875949
2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875957
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510216
2-(4-benzoylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510220
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 136510225

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide (CID 136510224) is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide is CCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c1O.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The InChIKey is VPMULIRPRZPMDB-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-2-3-20-12-22(25)13-21(24(20)32)15-27-28-23(31)17-30-10-8-29(9-11-30)16-19-6-4-18(14-26)5-7-19/h4-7,12-13,15,32H,2-3,8-11,16-17H2,1H3,(H,28,31)/b27-15+.
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide has a molecular weight of 437.52 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136510224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).