N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide

C18H26N4O3 — CID 164914141

IUPACN-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
SMILESC=C(C#N)CCNC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O
InChIInChI=1S/C18H26N4O3/c1-12(2)11-25-15-8-17(24)22(21-18(15)13(3)4)10-16(23)20-7-6-14(5)9-19/h8,12-13H,5-7,10-11H2,1-4H3,(H,20,23)
InChIKeyZEGRDWDMGNJPPD-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.99
Rot. Bonds9

About N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide

N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide (PubChem CID 164914141) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
PubChem CID164914141
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
SMILESC=C(C#N)CCNC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O
InChIInChI=1S/C18H26N4O3/c1-12(2)11-25-15-8-17(24)22(21-18(15)13(3)4)10-16(23)20-7-6-14(5)9-19/h8,12-13H,5-7,10-11H2,1-4H3,(H,20,23)
InChIKeyZEGRDWDMGNJPPD-UHFFFAOYSA-N
XLogP1.99
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-Methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914125
N-(3-methylbut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914160
2-[4-(2-Methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide;molecular hydrogen
CID 164914259
N-(4-aminobut-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914301

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide?
The IUPAC name of N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide (CID 164914141) is N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide.
What is the SMILES notation for N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide?
The canonical SMILES for N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide is C=C(C#N)CCNC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O.
What is the InChIKey of N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide?
The InChIKey is ZEGRDWDMGNJPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12(2)11-25-15-8-17(24)22(21-18(15)13(3)4)10-16(23)20-7-6-14(5)9-19/h8,12-13H,5-7,10-11H2,1-4H3,(H,20,23).
What are the key properties of N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide?
N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide has a molecular weight of 346.43 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanobut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide is sourced from PubChem (CID 164914141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).