[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

C27H30N4O4 — CID 46795314

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c2ccccc2c1=O
InChIInChI=1S/C27H30N4O4/c1-4-5-8-14-31-26(33)23-11-7-6-10-22(23)25(29-31)27(34)35-18-24(32)30(13-9-12-28)21-16-19(2)15-20(3)17-21/h6-7,10-11,15-17H,4-5,8-9,13-14,18H2,1-3H3
InChIKeyPPSSIISRZOSIIR-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.31
Rot. Bonds10

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 46795314) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID46795314
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c2ccccc2c1=O
InChIInChI=1S/C27H30N4O4/c1-4-5-8-14-31-26(33)23-11-7-6-10-22(23)25(29-31)27(34)35-18-24(32)30(13-9-12-28)21-16-19(2)15-20(3)17-21/h6-7,10-11,15-17H,4-5,8-9,13-14,18H2,1-3H3
InChIKeyPPSSIISRZOSIIR-UHFFFAOYSA-N
XLogP4.31
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284500
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325550
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500498
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 38934639
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42977280
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
CID 43034467
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8808402
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46607636

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (CID 46795314) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c2ccccc2c1=O.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is PPSSIISRZOSIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-4-5-8-14-31-26(33)23-11-7-6-10-22(23)25(29-31)27(34)35-18-24(32)30(13-9-12-28)21-16-19(2)15-20(3)17-21/h6-7,10-11,15-17H,4-5,8-9,13-14,18H2,1-3H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 46795314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).