2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide

C22H23N5O4 — CID 14003385

IUPAC2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
SMILESN#Cc1ccccc1OCC(O)CNCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C22H23N5O4/c23-11-16-3-1-2-4-20(16)31-14-18(28)12-24-13-22(30)25-17-7-5-15(6-8-17)19-9-10-21(29)27-26-19/h1-8,18,24,28H,9-10,12-14H2,(H,25,30)(H,27,29)
InChIKeyPTBUQKNSWAAGBF-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.14
Rot. Bonds9

About 2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide

2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide (PubChem CID 14003385) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
PubChem CID14003385
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
SMILESN#Cc1ccccc1OCC(O)CNCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C22H23N5O4/c23-11-16-3-1-2-4-20(16)31-14-18(28)12-24-13-22(30)25-17-7-5-15(6-8-17)19-9-10-21(29)27-26-19/h1-8,18,24,28H,9-10,12-14H2,(H,25,30)(H,27,29)
InChIKeyPTBUQKNSWAAGBF-UHFFFAOYSA-N
XLogP1.14
TPSA135.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide?
The IUPAC name of 2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide (CID 14003385) is 2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide is N#Cc1ccccc1OCC(O)CNCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1.
What is the InChIKey of 2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide?
The InChIKey is PTBUQKNSWAAGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c23-11-16-3-1-2-4-20(16)31-14-18(28)12-24-13-22(30)25-17-7-5-15(6-8-17)19-9-10-21(29)27-26-19/h1-8,18,24,28H,9-10,12-14H2,(H,25,30)(H,27,29).
What are the key properties of 2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide?
2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide has a molecular weight of 421.46 g/mol, XLogP of 1.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide is sourced from PubChem (CID 14003385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).