2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide

C23H28N4O3 — CID 136510223

IUPAC2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
SMILESCCCc1cccc(/C=N/NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)c1O
InChIInChI=1S/C23H28N4O3/c1-2-7-18-10-6-11-20(22(18)29)16-24-25-21(28)17-26-12-14-27(15-13-26)23(30)19-8-4-3-5-9-19/h3-6,8-11,16,29H,2,7,12-15,17H2,1H3,(H,25,28)/b24-16+
InChIKeySHHSXCDKZFTOSD-LFVJCYFKSA-N
MW408.50 g/mol
LogP2.25
Rot. Bonds7

About 2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide

2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide (PubChem CID 136510223) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
PubChem CID136510223
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
SMILESCCCc1cccc(/C=N/NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)c1O
InChIInChI=1S/C23H28N4O3/c1-2-7-18-10-6-11-20(22(18)29)16-24-25-21(28)17-26-12-14-27(15-13-26)23(30)19-8-4-3-5-9-19/h3-6,8-11,16,29H,2,7,12-15,17H2,1H3,(H,25,28)/b24-16+
InChIKeySHHSXCDKZFTOSD-LFVJCYFKSA-N
XLogP2.25
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.25
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': '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
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
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510233

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide (CID 136510223) is 2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide is CCCc1cccc(/C=N/NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)c1O.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The InChIKey is SHHSXCDKZFTOSD-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-2-7-18-10-6-11-20(22(18)29)16-24-25-21(28)17-26-12-14-27(15-13-26)23(30)19-8-4-3-5-9-19/h3-6,8-11,16,29H,2,7,12-15,17H2,1H3,(H,25,28)/b24-16+.
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide has a molecular weight of 408.50 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136510223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).