2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide

C22H36N4O3 — CID 164914108

IUPAC2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide
SMILESC=C(CCN1CCCCC1)NC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O
InChIInChI=1S/C22H36N4O3/c1-16(2)15-29-19-13-21(28)26(24-22(19)17(3)4)14-20(27)23-18(5)9-12-25-10-7-6-8-11-25/h13,16-17H,5-12,14-15H2,1-4H3,(H,23,27)
InChIKeyQIZCKYYXGGUOIK-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.91
Rot. Bonds10

About 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide

2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide (PubChem CID 164914108) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide
PubChem CID164914108
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide
SMILESC=C(CCN1CCCCC1)NC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O
InChIInChI=1S/C22H36N4O3/c1-16(2)15-29-19-13-21(28)26(24-22(19)17(3)4)14-20(27)23-18(5)9-12-25-10-7-6-8-11-25/h13,16-17H,5-12,14-15H2,1-4H3,(H,23,27)
InChIKeyQIZCKYYXGGUOIK-UHFFFAOYSA-N
XLogP2.91
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5,5-difluoropent-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914142
N-(5-amino-6,6,6-trifluorohex-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914181
N-(4-fluorobut-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914320
tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate
CID 164914126
N-(3-methylbut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914160
tert-butyl N-[3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-3-enyl]carbamate
CID 164914191
2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(3-morpholin-4-ylbut-3-enyl)acetamide
CID 164914247
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 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide?
The IUPAC name of 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide (CID 164914108) is 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide.
What is the SMILES notation for 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide?
The canonical SMILES for 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide is C=C(CCN1CCCCC1)NC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O.
What is the InChIKey of 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide?
The InChIKey is QIZCKYYXGGUOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-16(2)15-29-19-13-21(28)26(24-22(19)17(3)4)14-20(27)23-18(5)9-12-25-10-7-6-8-11-25/h13,16-17H,5-12,14-15H2,1-4H3,(H,23,27).
What are the key properties of 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide?
2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide has a molecular weight of 404.56 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide is sourced from PubChem (CID 164914108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).