2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide

C21H21N3O4 — CID 9417568

IUPAC2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
SMILESC=CCOc1ccc(CN(C)C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-3-12-28-16-10-8-15(9-11-16)13-23(2)19(25)14-24-21(27)18-7-5-4-6-17(18)20(26)22-24/h3-11H,1,12-14H2,2H3,(H,22,26)
InChIKeyVCGPRZVYZOWVSN-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.91
Rot. Bonds7

About 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide (PubChem CID 9417568) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
PubChem CID9417568
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
SMILESC=CCOc1ccc(CN(C)C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-3-12-28-16-10-8-15(9-11-16)13-23(2)19(25)14-24-21(27)18-7-5-4-6-17(18)20(26)22-24/h3-11H,1,12-14H2,2H3,(H,22,26)
InChIKeyVCGPRZVYZOWVSN-UHFFFAOYSA-N
XLogP1.91
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.91
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-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 9416461
N-[2-(4-chlorophenoxy)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 27795578
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
CID 134023520
3-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
CID 54868947
N-methyl-2-(2-methyl-1H-indol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 31888596
3-(1H-indol-3-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
CID 31180102
2-ethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 60636038
4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56511675
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(3,3,3-trifluoropropyl)acetamide
CID 86833526
N-[(2,4-difluorophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 55537248
2-hydroxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 31180128
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 40709624

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide (CID 9417568) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide is C=CCOc1ccc(CN(C)C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide?
The InChIKey is VCGPRZVYZOWVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-12-28-16-10-8-15(9-11-16)13-23(2)19(25)14-24-21(27)18-7-5-4-6-17(18)20(26)22-24/h3-11H,1,12-14H2,2H3,(H,22,26).
What are the key properties of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide?
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide has a molecular weight of 379.42 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide is sourced from PubChem (CID 9417568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).