[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C22H23N3O4 — CID 7251529

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H23N3O4/c1-3-14(2)15-8-6-7-11-18(15)23-20(26)13-29-21(27)12-19-16-9-4-5-10-17(16)22(28)25-24-19/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)(H,25,28)/t14-/m0/s1
InChIKeyMNBAFZBDDYTWPP-AWEZNQCLSA-N
MW393.44 g/mol
LogP3.16
Rot. Bonds7

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7251529) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7251529
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H23N3O4/c1-3-14(2)15-8-6-7-11-18(15)23-20(26)13-29-21(27)12-19-16-9-4-5-10-17(16)22(28)25-24-19/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)(H,25,28)/t14-/m0/s1
InChIKeyMNBAFZBDDYTWPP-AWEZNQCLSA-N
XLogP3.16
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7251529) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is CC[C@H](C)c1ccccc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is MNBAFZBDDYTWPP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-14(2)15-8-6-7-11-18(15)23-20(26)13-29-21(27)12-19-16-9-4-5-10-17(16)22(28)25-24-19/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)(H,25,28)/t14-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 393.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7251529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).