N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide

C17H21N3O3 — CID 31336475

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)12-4-6-13(7-5-12)23-11-10-18-16(22)14-8-9-15(21)20-19-14/h4-9H,10-11H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyPDOKGLAFYCBXDI-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.88
Rot. Bonds5

About N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 31336475) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID31336475
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)12-4-6-13(7-5-12)23-11-10-18-16(22)14-8-9-15(21)20-19-14/h4-9H,10-11H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyPDOKGLAFYCBXDI-UHFFFAOYSA-N
XLogP1.88
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate
CID 110670526
4-acetyl-N-[2-(4-tert-butylphenoxy)ethyl]-1H-pyrrole-2-carboxamide
CID 24616440
N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720
4-(aminomethyl)-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
CID 119271557
N-(3-amino-3-oxopropyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103710654
tert-butyl N-[2-oxo-2-[3-[(6-oxo-1H-pyridazine-3-carbonyl)amino]propylamino]ethyl]carbamate
CID 108918758
N-[2-(4-tert-butylphenoxy)ethyl]furan-3-carboxamide
CID 24532323
N-[2-[(4-acetamidobenzoyl)amino]ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 121054133
phenyl N-[2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]ethyl]carbamate
CID 108573584
2-(pyridine-4-carbonylamino)ethyl 2-(4-tert-butylphenoxy)acetate
CID 3405696
N-[2-(4-fluorophenoxy)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 37361215
N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110742902

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 31336475) is N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide is CC(C)(C)c1ccc(OCCNC(=O)c2ccc(=O)[nH]n2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is PDOKGLAFYCBXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2,3)12-4-6-13(7-5-12)23-11-10-18-16(22)14-8-9-15(21)20-19-14/h4-9H,10-11H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 31336475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).