N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide

C23H22BrClN6O2 — CID 50940671

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide
SMILESO=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C23H22BrClN6O2/c24-18-6-4-17(5-7-18)15-26-27-22(32)16-31-23(33)9-8-21(28-31)30-12-10-29(11-13-30)20-3-1-2-19(25)14-20/h1-9,14-15H,10-13,16H2,(H,27,32)/b26-15+
InChIKeyOCMBXMQIFDFVHE-CVKSISIWSA-N
MW529.83 g/mol
LogP3.14
Rot. Bonds6

About N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide

N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide (PubChem CID 50940671) has the molecular formula C23H22BrClN6O2 and a molecular weight of 529.83 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide
PubChem CID50940671
Molecular FormulaC23H22BrClN6O2
Molecular Weight529.83 g/mol
Exact Mass528.07
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide
SMILESO=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C23H22BrClN6O2/c24-18-6-4-17(5-7-18)15-26-27-22(32)16-31-23(33)9-8-21(28-31)30-12-10-29(11-13-30)20-3-1-2-19(25)14-20/h1-9,14-15H,10-13,16H2,(H,27,32)/b26-15+
InChIKeyOCMBXMQIFDFVHE-CVKSISIWSA-N
XLogP3.14
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.83
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 52901224
N-(3,4-difluorophenyl)-2-[6-oxo-3-(4-phenylpiperazin-1-yl)pyridazin-1-yl]acetamide
CID 53051316
N-[(3-chlorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2477195
N,N'-bis[(3-chlorophenyl)methylideneamino]propanediamide
CID 3386676
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-N-(3-methylphenyl)acetamide
CID 53023524
N-[(Z)-(4-bromophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 5369240
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126125629
N-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958467
(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932
N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 4067221
N'-[(4-bromophenyl)methylideneamino]-N-(2,5-dichlorophenyl)butanediamide
CID 3944050
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6117349

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide (CID 50940671) is N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide is O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide?
The InChIKey is OCMBXMQIFDFVHE-CVKSISIWSA-N. The full InChI is InChI=1S/C23H22BrClN6O2/c24-18-6-4-17(5-7-18)15-26-27-22(32)16-31-23(33)9-8-21(28-31)30-12-10-29(11-13-30)20-3-1-2-19(25)14-20/h1-9,14-15H,10-13,16H2,(H,27,32)/b26-15+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide?
N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide has a molecular weight of 529.83 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 50940671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).