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

C20H21N3O4 — CID 166223914

IUPAC2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CN(CCO)C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C20H21N3O4/c1-14-5-4-6-15(11-14)12-22(9-10-24)18(25)13-23-20(27)17-8-3-2-7-16(17)19(26)21-23/h2-8,11,24H,9-10,12-13H2,1H3,(H,21,26)
InChIKeyKFUWZOCEFTUUOP-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.02
Rot. Bonds6

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

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 166223914) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide
PubChem CID166223914
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CN(CCO)C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C20H21N3O4/c1-14-5-4-6-15(11-14)12-22(9-10-24)18(25)13-23-20(27)17-8-3-2-7-16(17)19(26)21-23/h2-8,11,24H,9-10,12-13H2,1H3,(H,21,26)
InChIKeyKFUWZOCEFTUUOP-UHFFFAOYSA-N
XLogP1.02
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
CID 134023520
N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide
CID 78855628
4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56511675
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide
CID 166223908
N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 9416461
N-benzyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-phenylpropanamide
CID 55380970
N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 38809412
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methoxyethyl)-N-(2-methylpropyl)acetamide
CID 32953117
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 40709624
N-[(2,4-difluorophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 55537248
2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
CID 9182098
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 9417568

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide (CID 166223914) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CN(CCO)C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1.
What is the InChIKey of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is KFUWZOCEFTUUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14-5-4-6-15(11-14)12-22(9-10-24)18(25)13-23-20(27)17-8-3-2-7-16(17)19(26)21-23/h2-8,11,24H,9-10,12-13H2,1H3,(H,21,26).
What are the key properties of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide?
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 367.41 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 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-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 166223914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).