[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate

C23H22N4O4 — CID 8951823

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H22N4O4/c1-2-3-14-27-22(29)19-7-5-4-6-18(19)21(26-27)23(30)31-15-20(28)25-17-10-8-16(9-11-17)12-13-24/h4-11H,2-3,12,14-15H2,1H3,(H,25,28)
InChIKeyNNCCQSAJPHGSPC-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.06
Rot. Bonds8

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 8951823) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID8951823
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H22N4O4/c1-2-3-14-27-22(29)19-7-5-4-6-18(19)21(26-27)23(30)31-15-20(28)25-17-10-8-16(9-11-17)12-13-24/h4-11H,2-3,12,14-15H2,1H3,(H,25,28)
InChIKeyNNCCQSAJPHGSPC-UHFFFAOYSA-N
XLogP3.06
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-(4-butan-2-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543606
[2-(3-cyanoanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502881
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167876
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167908
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325325
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2423444
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167915

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate (CID 8951823) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is NNCCQSAJPHGSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-2-3-14-27-22(29)19-7-5-4-6-18(19)21(26-27)23(30)31-15-20(28)25-17-10-8-16(9-11-17)12-13-24/h4-11H,2-3,12,14-15H2,1H3,(H,25,28).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8951823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).