[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

C27H32N4O5 — CID 46607636

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)c2ccccc2c1=O
InChIInChI=1S/C27H32N4O5/c1-5-6-9-15-31-26(34)21-14-8-7-13-20(21)25(29-31)27(35)36-17-23(33)30(4)16-22(32)28-24-18(2)11-10-12-19(24)3/h7-8,10-14H,5-6,9,15-17H2,1-4H3,(H,28,32)
InChIKeyWWRGVDNDNHFYOF-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.46
Rot. Bonds10

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 46607636) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID46607636
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)c2ccccc2c1=O
InChIInChI=1S/C27H32N4O5/c1-5-6-9-15-31-26(34)21-14-8-7-13-20(21)25(29-31)27(35)36-17-23(33)30(4)16-22(32)28-24-18(2)11-10-12-19(24)3/h7-8,10-14H,5-6,9,15-17H2,1-4H3,(H,28,32)
InChIKeyWWRGVDNDNHFYOF-UHFFFAOYSA-N
XLogP3.46
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8808402
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502896
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8808406
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9437532
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2423444
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (CID 46607636) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)c2ccccc2c1=O.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is WWRGVDNDNHFYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-5-6-9-15-31-26(34)21-14-8-7-13-20(21)25(29-31)27(35)36-17-23(33)30(4)16-22(32)28-24-18(2)11-10-12-19(24)3/h7-8,10-14H,5-6,9,15-17H2,1-4H3,(H,28,32).
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 46607636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).