ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate

C21H20N4O5 — CID 42570552

IUPACethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CNC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H20N4O5/c1-2-30-21(29)13-7-9-14(10-8-13)23-19(27)12-22-18(26)11-17-15-5-3-4-6-16(15)20(28)25-24-17/h3-10H,2,11-12H2,1H3,(H,22,26)(H,23,27)(H,25,28)
InChIKeyOPTLIKYZGGTFNA-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.40
Rot. Bonds7

About ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate

ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate (PubChem CID 42570552) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate
PubChem CID42570552
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Nameethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CNC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H20N4O5/c1-2-30-21(29)13-7-9-14(10-8-13)23-19(27)12-22-18(26)11-17-15-5-3-4-6-16(15)20(28)25-24-17/h3-10H,2,11-12H2,1H3,(H,22,26)(H,23,27)(H,25,28)
InChIKeyOPTLIKYZGGTFNA-UHFFFAOYSA-N
XLogP1.40
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate with MolForge

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Related Compounds

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7432641
ethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate
CID 45370274
2-(4-oxo-3H-phthalazin-1-yl)-N-propylacetamide
CID 17394362
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9117000
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
ethyl 4-[[2-[[2-(3-methylphenyl)acetyl]amino]acetyl]amino]benzoate
CID 113000793
N-(4-cyanophenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 26703210
ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7251533
methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate
CID 167776226
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
4-methoxy-N'-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]benzohydrazide
CID 21213715

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate (CID 42570552) is ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CNC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate?
The InChIKey is OPTLIKYZGGTFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-2-30-21(29)13-7-9-14(10-8-13)23-19(27)12-22-18(26)11-17-15-5-3-4-6-16(15)20(28)25-24-17/h3-10H,2,11-12H2,1H3,(H,22,26)(H,23,27)(H,25,28).
What are the key properties of ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate?
ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate has a molecular weight of 408.41 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 42570552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).