2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide

C24H30N4O2 — CID 135875952

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide
SMILESC=CCc1cccc(/C=N/N(C)C(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C24H30N4O2/c1-3-8-21-11-7-12-22(24(21)30)17-25-26(2)23(29)19-28-15-13-27(14-16-28)18-20-9-5-4-6-10-20/h3-7,9-12,17,30H,1,8,13-16,18-19H2,2H3/b25-17+
InChIKeySMOADOZWTRADKI-KOEQRZSOSA-N
MW406.53 g/mol
LogP2.73
Rot. Bonds8

About 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide

2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide (PubChem CID 135875952) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide
PubChem CID135875952
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide
SMILESC=CCc1cccc(/C=N/N(C)C(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C24H30N4O2/c1-3-8-21-11-7-12-22(24(21)30)17-25-26(2)23(29)19-28-15-13-27(14-16-28)18-20-9-5-4-6-10-20/h3-7,9-12,17,30H,1,8,13-16,18-19H2,2H3/b25-17+
InChIKeySMOADOZWTRADKI-KOEQRZSOSA-N
XLogP2.73
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
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

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-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide (CID 135875952) is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide is C=CCc1cccc(/C=N/N(C)C(=O)CN2CCN(Cc3ccccc3)CC2)c1O.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide?
The InChIKey is SMOADOZWTRADKI-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-3-8-21-11-7-12-22(24(21)30)17-25-26(2)23(29)19-28-15-13-27(14-16-28)18-20-9-5-4-6-10-20/h3-7,9-12,17,30H,1,8,13-16,18-19H2,2H3/b25-17+.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide?
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide has a molecular weight of 406.53 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide is sourced from PubChem (CID 135875952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).