2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide

C22H23N5O4 — CID 43996606

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
SMILESCOc1ccc(N2CCN(C(=O)C(=O)NCc3n[nH]c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C22H23N5O4/c1-31-16-8-6-15(7-9-16)26-10-12-27(13-11-26)22(30)21(29)23-14-19-17-4-2-3-5-18(17)20(28)25-24-19/h2-9H,10-14H2,1H3,(H,23,29)(H,25,28)
InChIKeyGDWJIWJWDSHNFE-UHFFFAOYSA-N
MW421.46 g/mol
LogP0.90
Rot. Bonds4

About 2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide

2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide (PubChem CID 43996606) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
PubChem CID43996606
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
SMILESCOc1ccc(N2CCN(C(=O)C(=O)NCc3n[nH]c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C22H23N5O4/c1-31-16-8-6-15(7-9-16)26-10-12-27(13-11-26)22(30)21(29)23-14-19-17-4-2-3-5-18(17)20(28)25-24-19/h2-9H,10-14H2,1H3,(H,23,29)(H,25,28)
InChIKeyGDWJIWJWDSHNFE-UHFFFAOYSA-N
XLogP0.90
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide
CID 7626515
2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-prop-2-enylacetamide
CID 18588549
N-benzyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109018803
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)oxamide
CID 18567098
2-(2-methoxyphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734356
4-[(4-methoxyphenoxy)methyl]-2H-phthalazin-1-one
CID 15358728
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide
CID 18567084
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 108508178
4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 108989094
4-methoxy-N'-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]benzohydrazide
CID 21213715
N-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclopropanecarboxamide
CID 6852112
N-(3-acetamidophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902805

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide (CID 43996606) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide is COc1ccc(N2CCN(C(=O)C(=O)NCc3n[nH]c(=O)c4ccccc34)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide?
The InChIKey is GDWJIWJWDSHNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-31-16-8-6-15(7-9-16)26-10-12-27(13-11-26)22(30)21(29)23-14-19-17-4-2-3-5-18(17)20(28)25-24-19/h2-9H,10-14H2,1H3,(H,23,29)(H,25,28).
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide has a molecular weight of 421.46 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide is sourced from PubChem (CID 43996606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).