[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C20H19N3O4 — CID 42889391

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)NCCc1ccccc1
InChIInChI=1S/C20H19N3O4/c1-13(18(24)21-12-11-14-7-3-2-4-8-14)27-20(26)17-15-9-5-6-10-16(15)19(25)23-22-17/h2-10,13H,11-12H2,1H3,(H,21,24)(H,23,25)
InChIKeyODXXJCTWOOBRQI-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.83
Rot. Bonds6

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 42889391) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID42889391
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)NCCc1ccccc1
InChIInChI=1S/C20H19N3O4/c1-13(18(24)21-12-11-14-7-3-2-4-8-14)27-20(26)17-15-9-5-6-10-16(15)19(25)23-22-17/h2-10,13H,11-12H2,1H3,(H,21,24)(H,23,25)
InChIKeyODXXJCTWOOBRQI-UHFFFAOYSA-N
XLogP1.83
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
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[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
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[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785197
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024203
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
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4-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]-3H-phthalazine-1-carboxamide
CID 60517905
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539455
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539442
[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785236
[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785137

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 42889391) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is CC(OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)NCCc1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is ODXXJCTWOOBRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13(18(24)21-12-11-14-7-3-2-4-8-14)27-20(26)17-15-9-5-6-10-16(15)19(25)23-22-17/h2-10,13H,11-12H2,1H3,(H,21,24)(H,23,25).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 42889391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).