2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide

C21H27ClN4O2 — CID 20968372

IUPAC2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
SMILESCC1CCN(CCCNC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIInChI=1S/C21H27ClN4O2/c1-16-9-13-25(14-10-16)12-2-11-23-20(27)15-26-21(28)8-7-19(24-26)17-3-5-18(22)6-4-17/h3-8,16H,2,9-15H2,1H3,(H,23,27)
InChIKeyNIGPWYSKUOYQFW-UHFFFAOYSA-N
MW402.93 g/mol
LogP2.80
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide

2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide (PubChem CID 20968372) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
PubChem CID20968372
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
SMILESCC1CCN(CCCNC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIInChI=1S/C21H27ClN4O2/c1-16-9-13-25(14-10-16)12-2-11-23-20(27)15-26-21(28)8-7-19(24-26)17-3-5-18(22)6-4-17/h3-8,16H,2,9-15H2,1H3,(H,23,27)
InChIKeyNIGPWYSKUOYQFW-UHFFFAOYSA-N
XLogP2.80
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide (CID 20968372) is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide is CC1CCN(CCCNC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide?
The InChIKey is NIGPWYSKUOYQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-16-9-13-25(14-10-16)12-2-11-23-20(27)15-26-21(28)8-7-19(24-26)17-3-5-18(22)6-4-17/h3-8,16H,2,9-15H2,1H3,(H,23,27).
What are the key properties of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide?
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide has a molecular weight of 402.93 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 20968372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).