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

C22H22N4O5 — CID 45370274

IUPACethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C22H22N4O5/c1-3-31-22(30)14-7-6-8-15(11-14)24-20(28)13(2)23-19(27)12-18-16-9-4-5-10-17(16)21(29)26-25-18/h4-11,13H,3,12H2,1-2H3,(H,23,27)(H,24,28)(H,26,29)
InChIKeyJFDCBMLEPHUKMR-UHFFFAOYSA-N
MW422.44 g/mol
LogP1.79
Rot. Bonds7

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

ethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate (PubChem CID 45370274) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is ethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate
PubChem CID45370274
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Nameethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C22H22N4O5/c1-3-31-22(30)14-7-6-8-15(11-14)24-20(28)13(2)23-19(27)12-18-16-9-4-5-10-17(16)21(29)26-25-18/h4-11,13H,3,12H2,1-2H3,(H,23,27)(H,24,28)(H,26,29)
InChIKeyJFDCBMLEPHUKMR-UHFFFAOYSA-N
XLogP1.79
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)propanamide
CID 45371525
ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate
CID 9228145
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
N-(3-methylsulfanylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4802653
N-[1-(2-chlorophenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17416824
ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
CID 670808
[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530712
N-(6-methylheptan-2-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 52996120
ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7251533
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519899

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate?
The IUPAC name of ethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate (CID 45370274) is ethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)C(C)NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of ethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate?
The InChIKey is JFDCBMLEPHUKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-3-31-22(30)14-7-6-8-15(11-14)24-20(28)13(2)23-19(27)12-18-16-9-4-5-10-17(16)21(29)26-25-18/h4-11,13H,3,12H2,1-2H3,(H,23,27)(H,24,28)(H,26,29).
What are the key properties of ethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate?
ethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate has a molecular weight of 422.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoylamino]benzoate is sourced from PubChem (CID 45370274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).