N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide

C19H21N3O3 — CID 46992075

IUPACN-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
SMILESCCCCN(CC#Cc1ccccc1)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C19H21N3O3/c1-2-3-13-21(14-7-10-16-8-5-4-6-9-16)19(25)15-22-18(24)12-11-17(23)20-22/h4-6,8-9,11-12H,2-3,13-15H2,1H3,(H,20,23)
InChIKeyKKOYBLPVJWNPAP-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.22
Rot. Bonds6

About N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide

N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide (PubChem CID 46992075) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
PubChem CID46992075
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC NameN-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
SMILESCCCCN(CC#Cc1ccccc1)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C19H21N3O3/c1-2-3-13-21(14-7-10-16-8-5-4-6-9-16)19(25)15-22-18(24)12-11-17(23)20-22/h4-6,8-9,11-12H,2-3,13-15H2,1H3,(H,20,23)
InChIKeyKKOYBLPVJWNPAP-UHFFFAOYSA-N
XLogP1.22
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide?
The IUPAC name of N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide (CID 46992075) is N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide.
What is the SMILES notation for N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide?
The canonical SMILES for N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide is CCCCN(CC#Cc1ccccc1)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide?
The InChIKey is KKOYBLPVJWNPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-3-13-21(14-7-10-16-8-5-4-6-9-16)19(25)15-22-18(24)12-11-17(23)20-22/h4-6,8-9,11-12H,2-3,13-15H2,1H3,(H,20,23).
What are the key properties of N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide?
N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide has a molecular weight of 339.40 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide is sourced from PubChem (CID 46992075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).