N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide

C27H33N5O2 — CID 55842150

IUPACN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)Cn3nc(-c4ccccc4)ccc3=O)CC2)c1
InChIInChI=1S/C27H33N5O2/c1-22-8-7-11-24(20-22)31-18-16-30(17-19-31)15-6-5-14-28-26(33)21-32-27(34)13-12-25(29-32)23-9-3-2-4-10-23/h2-4,7-13,20H,5-6,14-19,21H2,1H3,(H,28,33)
InChIKeyJZBYYWZHEMDQEL-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.94
Rot. Bonds9

About N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide (PubChem CID 55842150) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
PubChem CID55842150
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)Cn3nc(-c4ccccc4)ccc3=O)CC2)c1
InChIInChI=1S/C27H33N5O2/c1-22-8-7-11-24(20-22)31-18-16-30(17-19-31)15-6-5-14-28-26(33)21-32-27(34)13-12-25(29-32)23-9-3-2-4-10-23/h2-4,7-13,20H,5-6,14-19,21H2,1H3,(H,28,33)
InChIKeyJZBYYWZHEMDQEL-UHFFFAOYSA-N
XLogP2.94
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 4067221
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-phenylbutanamide
CID 42959856
N-butyl-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 4064418
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(9-oxoacridin-10-yl)acetamide
CID 39303950
N-(2-morpholin-4-ylethyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 5053341
2-(3-methyl-6-oxopyridazin-1-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121033306
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one
CID 70275794
2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-pyridin-3-ylpyridazin-3-one
CID 121052540
2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 4582591
N-(3-hydroxybutyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 111429019
4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60851356
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide (CID 55842150) is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide is Cc1cccc(N2CCN(CCCCNC(=O)Cn3nc(-c4ccccc4)ccc3=O)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide?
The InChIKey is JZBYYWZHEMDQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-22-8-7-11-24(20-22)31-18-16-30(17-19-31)15-6-5-14-28-26(33)21-32-27(34)13-12-25(29-32)23-9-3-2-4-10-23/h2-4,7-13,20H,5-6,14-19,21H2,1H3,(H,28,33).
What are the key properties of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide?
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide has a molecular weight of 459.59 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide is sourced from PubChem (CID 55842150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).