2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide

C17H19N3O4 — CID 50981672

IUPAC2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccc(OC)c1)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C17H19N3O4/c1-3-9-19(11-13-5-4-6-14(10-13)24-2)17(23)12-20-16(22)8-7-15(21)18-20/h3-8,10H,1,9,11-12H2,2H3,(H,18,21)
InChIKeyDEVHRZBITUNNTI-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.76
Rot. Bonds7

About 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide

2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide (PubChem CID 50981672) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide
PubChem CID50981672
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccc(OC)c1)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C17H19N3O4/c1-3-9-19(11-13-5-4-6-14(10-13)24-2)17(23)12-20-16(22)8-7-15(21)18-20/h3-8,10H,1,9,11-12H2,2H3,(H,18,21)
InChIKeyDEVHRZBITUNNTI-UHFFFAOYSA-N
XLogP0.76
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxyphenyl)methyl]-1-methyl-N-prop-2-enylazepane-2-carboxamide
CID 46996249
2-fluoro-6-hydroxy-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylbenzamide
CID 46992128
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide
CID 4317617
2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione
CID 50952519
(Z)-N-benzyl-3-(3-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 126836586
N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide
CID 177088398
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide
CID 50963931
4-bromo-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3566076
phenyl N-[(3,4-dimethoxyphenyl)methyl]-N-prop-2-enylcarbamate
CID 3814252
4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid
CID 175572183
2-(3-methoxyanilino)-N,N-bis(prop-2-enyl)acetamide
CID 54814741
N-[(3-ethoxyphenyl)methyl]-N-prop-2-enyl-2-pyridin-2-ylacetamide
CID 50956097

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide (CID 50981672) is 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide is C=CCN(Cc1cccc(OC)c1)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
The InChIKey is DEVHRZBITUNNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-9-19(11-13-5-4-6-14(10-13)24-2)17(23)12-20-16(22)8-7-15(21)18-20/h3-8,10H,1,9,11-12H2,2H3,(H,18,21).
What are the key properties of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide has a molecular weight of 329.36 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 50981672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).