N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide

C23H27N5O4 — CID 135873632

IUPACN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1O
InChIInChI=1S/C23H27N5O4/c1-2-5-19-7-4-8-20(23(19)30)15-24-25-22(29)17-27-12-10-26(11-13-27)16-18-6-3-9-21(14-18)28(31)32/h2-4,6-9,14-15,30H,1,5,10-13,16-17H2,(H,25,29)/b24-15+
InChIKeyQMBYIVZXBKVZSR-BUVRLJJBSA-N
MW437.50 g/mol
LogP2.30
Rot. Bonds9

About N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide

N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 135873632) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide
PubChem CID135873632
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1O
InChIInChI=1S/C23H27N5O4/c1-2-5-19-7-4-8-20(23(19)30)15-24-25-22(29)17-27-12-10-26(11-13-27)16-18-6-3-9-21(14-18)28(31)32/h2-4,6-9,14-15,30H,1,5,10-13,16-17H2,(H,25,29)/b24-15+
InChIKeyQMBYIVZXBKVZSR-BUVRLJJBSA-N
XLogP2.30
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Pac-1
CID 135421197
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
N-ethyl-2-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-2-oxoacetamide
CID 135438780
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135439753
N'-(2-hydroxy-5-nitrobenzylidene)-3-(4-methyl-1-piperazinyl)propanohydrazide
CID 135478397
N'-(3-allyl-2-hydroxybenzylidene)-2-anilinoacetohydrazide
CID 135490294
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 135520042
N'-[(1E)-(2-hydroxyphenyl)methylidene]-2-(1,2,3,4-tetrahydroquinolin-1-yl)acetohydrazide
CID 135521563
2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510232

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide (CID 135873632) is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide is C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is QMBYIVZXBKVZSR-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-2-5-19-7-4-8-20(23(19)30)15-24-25-22(29)17-27-12-10-26(11-13-27)16-18-6-3-9-21(14-18)28(31)32/h2-4,6-9,14-15,30H,1,5,10-13,16-17H2,(H,25,29)/b24-15+.
What are the key properties of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide?
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 437.50 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 135873632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).