N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide

C21H27N5O3 — CID 142449635

IUPACN'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide
SMILESCc1cn[nH]c(=O)c1/C(N)=N/c1ccc(N2CCC(C(=O)C(C)(C)O)CC2)cc1
InChIInChI=1S/C21H27N5O3/c1-13-12-23-25-20(28)17(13)19(22)24-15-4-6-16(7-5-15)26-10-8-14(9-11-26)18(27)21(2,3)29/h4-7,12,14,29H,8-11H2,1-3H3,(H2,22,24)(H,25,28)
InChIKeyJFMXLDYRPZHGNG-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.67
Rot. Bonds5

About N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide

N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide (PubChem CID 142449635) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide.

Molecular Properties

Compound NameN'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide
PubChem CID142449635
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide
SMILESCc1cn[nH]c(=O)c1/C(N)=N/c1ccc(N2CCC(C(=O)C(C)(C)O)CC2)cc1
InChIInChI=1S/C21H27N5O3/c1-13-12-23-25-20(28)17(13)19(22)24-15-4-6-16(7-5-15)26-10-8-14(9-11-26)18(27)21(2,3)29/h4-7,12,14,29H,8-11H2,1-3H3,(H2,22,24)(H,25,28)
InChIKeyJFMXLDYRPZHGNG-UHFFFAOYSA-N
XLogP1.67
TPSA124.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide?
The IUPAC name of N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide (CID 142449635) is N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide.
What is the SMILES notation for N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide?
The canonical SMILES for N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide is Cc1cn[nH]c(=O)c1/C(N)=N/c1ccc(N2CCC(C(=O)C(C)(C)O)CC2)cc1.
What is the InChIKey of N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide?
The InChIKey is JFMXLDYRPZHGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-12-23-25-20(28)17(13)19(22)24-15-4-6-16(7-5-15)26-10-8-14(9-11-26)18(27)21(2,3)29/h4-7,12,14,29H,8-11H2,1-3H3,(H2,22,24)(H,25,28).
What are the key properties of N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide?
N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide has a molecular weight of 397.48 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-(2-hydroxy-2-methylpropanoyl)piperidin-1-yl]phenyl]-4-methyl-6-oxo-1H-pyridazine-5-carboximidamide is sourced from PubChem (CID 142449635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).