2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide

C23H33N5O2 — CID 3245998

IUPAC2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
SMILESCCCN1CCN(CCCNC(=O)Cn2nc(-c3ccc(C)cc3)ccc2=O)CC1
InChIInChI=1S/C23H33N5O2/c1-3-12-26-14-16-27(17-15-26)13-4-11-24-22(29)18-28-23(30)10-9-21(25-28)20-7-5-19(2)6-8-20/h5-10H,3-4,11-18H2,1-2H3,(H,24,29)
InChIKeyQNPBWGUNAAEUCZ-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.75
Rot. Bonds9

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

2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide (PubChem CID 3245998) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
PubChem CID3245998
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
SMILESCCCN1CCN(CCCNC(=O)Cn2nc(-c3ccc(C)cc3)ccc2=O)CC1
InChIInChI=1S/C23H33N5O2/c1-3-12-26-14-16-27(17-15-26)13-4-11-24-22(29)18-28-23(30)10-9-21(25-28)20-7-5-19(2)6-8-20/h5-10H,3-4,11-18H2,1-2H3,(H,24,29)
InChIKeyQNPBWGUNAAEUCZ-UHFFFAOYSA-N
XLogP1.75
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.75
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-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide (CID 3245998) is 2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide is CCCN1CCN(CCCNC(=O)Cn2nc(-c3ccc(C)cc3)ccc2=O)CC1.
What is the InChIKey of 2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide?
The InChIKey is QNPBWGUNAAEUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-3-12-26-14-16-27(17-15-26)13-4-11-24-22(29)18-28-23(30)10-9-21(25-28)20-7-5-19(2)6-8-20/h5-10H,3-4,11-18H2,1-2H3,(H,24,29).
What are the key properties of 2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide?
2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide has a molecular weight of 411.55 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 3245998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).