N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

C20H23BrN4O2 — CID 135676105

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C20H23BrN4O2/c21-17-6-7-19(26)16(14-17)15-22-23-20(27)8-9-24-10-12-25(13-11-24)18-4-2-1-3-5-18/h1-7,14-15,26H,8-13H2,(H,23,27)/b22-15+
InChIKeyPYLVHOQLNNIHFO-PXLXIMEGSA-N
MW431.33 g/mol
LogP2.82
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (PubChem CID 135676105) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
PubChem CID135676105
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C20H23BrN4O2/c21-17-6-7-19(26)16(14-17)15-22-23-20(27)8-9-24-10-12-25(13-11-24)18-4-2-1-3-5-18/h1-7,14-15,26H,8-13H2,(H,23,27)/b22-15+
InChIKeyPYLVHOQLNNIHFO-PXLXIMEGSA-N
XLogP2.82
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 52.82
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

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
6-(5-Bromo-2-hydroxyphenyl)-2-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexyl]pyridazin-3-one
CID 168277417
5-bromo-2-hydroxybenzaldehyde N-phenylsemicarbazone
CID 135401440
N'-(3,5-dibromo-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135478331
N-(4-bromophenyl)-4-[(2E)-2-(2-hydroxybenzylidene)hydrazino]-4-oxobutanamide
CID 135606112
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]-4-(dimethylamino)benzohydrazide
CID 135615018
5-Bromo-N'-(4-(diethylamino)benzylidene)-2-hydroxybenzohydrazide
CID 9597673
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-2-oxo-N-phenylacetamide
CID 135606781
2-(4-Benzyl-1-piperazinyl)-N'-(5-bromo-2-hydroxybenzylidene)acetohydrazide
CID 135810901
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135822220
2-(((2-(5-BR-2-Hydroxybenzylidene)hydrazino)(oxo)acetyl)amino)-N-phenylbenzamide
CID 136806685

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (CID 135676105) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The InChIKey is PYLVHOQLNNIHFO-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c21-17-6-7-19(26)16(14-17)15-22-23-20(27)8-9-24-10-12-25(13-11-24)18-4-2-1-3-5-18/h1-7,14-15,26H,8-13H2,(H,23,27)/b22-15+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide has a molecular weight of 431.33 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is sourced from PubChem (CID 135676105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).