2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide

C21H21ClN4O3 — CID 42144290

IUPAC2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide
SMILESCc1cc(OCC(=O)NCCCn2nc(-c3ccncc3)ccc2=O)ccc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-15-13-17(3-4-18(15)22)29-14-20(27)24-9-2-12-26-21(28)6-5-19(25-26)16-7-10-23-11-8-16/h3-8,10-11,13H,2,9,12,14H2,1H3,(H,24,27)
InChIKeyAROPBFIKCISYAG-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.85
Rot. Bonds8

About 2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide

2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide (PubChem CID 42144290) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide
PubChem CID42144290
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide
SMILESCc1cc(OCC(=O)NCCCn2nc(-c3ccncc3)ccc2=O)ccc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-15-13-17(3-4-18(15)22)29-14-20(27)24-9-2-12-26-21(28)6-5-19(25-26)16-7-10-23-11-8-16/h3-8,10-11,13H,2,9,12,14H2,1H3,(H,24,27)
InChIKeyAROPBFIKCISYAG-UHFFFAOYSA-N
XLogP2.85
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide (CID 42144290) is 2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide is Cc1cc(OCC(=O)NCCCn2nc(-c3ccncc3)ccc2=O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide?
The InChIKey is AROPBFIKCISYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-15-13-17(3-4-18(15)22)29-14-20(27)24-9-2-12-26-21(28)6-5-19(25-26)16-7-10-23-11-8-16/h3-8,10-11,13H,2,9,12,14H2,1H3,(H,24,27).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide has a molecular weight of 412.88 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]acetamide is sourced from PubChem (CID 42144290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).