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

C24H29N5O2 — CID 136510242

IUPAC2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
SMILESCCCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c1O
InChIInChI=1S/C24H29N5O2/c1-2-4-21-5-3-6-22(24(21)31)16-26-27-23(30)18-29-13-11-28(12-14-29)17-20-9-7-19(15-25)8-10-20/h3,5-10,16,31H,2,4,11-14,17-18H2,1H3,(H,27,30)/b26-16+
InChIKeyJZPKFXFWEPTHQI-WGOQTCKBSA-N
MW419.53 g/mol
LogP2.48
Rot. Bonds8

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

2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide (PubChem CID 136510242) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
PubChem CID136510242
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
SMILESCCCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c1O
InChIInChI=1S/C24H29N5O2/c1-2-4-21-5-3-6-22(24(21)31)16-26-27-23(30)18-29-13-11-28(12-14-29)17-20-9-7-19(15-25)8-10-20/h3,5-10,16,31H,2,4,11-14,17-18H2,1H3,(H,27,30)/b26-16+
InChIKeyJZPKFXFWEPTHQI-WGOQTCKBSA-N
XLogP2.48
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.48
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
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide
CID 135905414
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide (CID 136510242) is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide is CCCc1cccc(/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)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The InChIKey is JZPKFXFWEPTHQI-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-2-4-21-5-3-6-22(24(21)31)16-26-27-23(30)18-29-13-11-28(12-14-29)17-20-9-7-19(15-25)8-10-20/h3,5-10,16,31H,2,4,11-14,17-18H2,1H3,(H,27,30)/b26-16+.
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide has a molecular weight of 419.53 g/mol, XLogP of 2.48, 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)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136510242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).