(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate

C24H19N3O4 — CID 7191321

IUPAC(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESO=C(COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1ccccc1
InChIInChI=1S/C24H19N3O4/c28-21(25-18-11-5-2-6-12-18)16-31-24(30)22-19-13-7-8-14-20(19)23(29)27(26-22)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,25,28)
InChIKeySCOCXGCBHYXMFQ-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.24
Rot. Bonds6

About (2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate

(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 7191321) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID7191321
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESO=C(COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1ccccc1
InChIInChI=1S/C24H19N3O4/c28-21(25-18-11-5-2-6-12-18)16-31-24(30)22-19-13-7-8-14-20(19)23(29)27(26-22)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,25,28)
InChIKeySCOCXGCBHYXMFQ-UHFFFAOYSA-N
XLogP3.24
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973141
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191303
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 40883240
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-(3-methylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270722
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8951823
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 43026096

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate (CID 7191321) is (2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate is O=C(COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is SCOCXGCBHYXMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c28-21(25-18-11-5-2-6-12-18)16-31-24(30)22-19-13-7-8-14-20(19)23(29)27(26-22)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,25,28).
What are the key properties of (2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7191321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).