[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

C21H29N3O4 — CID 2636580

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)NC(CC)CC)c2ccccc2c1=O
InChIInChI=1S/C21H29N3O4/c1-4-7-10-13-24-20(26)17-12-9-8-11-16(17)19(23-24)21(27)28-14-18(25)22-15(5-2)6-3/h8-9,11-12,15H,4-7,10,13-14H2,1-3H3,(H,22,25)
InChIKeyNSEOEXKUKSAASX-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.05
Rot. Bonds10

About [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 2636580) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID2636580
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)NC(CC)CC)c2ccccc2c1=O
InChIInChI=1S/C21H29N3O4/c1-4-7-10-13-24-20(26)17-12-9-8-11-16(17)19(23-24)21(27)28-14-18(25)22-15(5-2)6-3/h8-9,11-12,15H,4-7,10,13-14H2,1-3H3,(H,22,25)
InChIKeyNSEOEXKUKSAASX-UHFFFAOYSA-N
XLogP3.05
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636588
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-(4-butan-2-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543606
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419594
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-(cyclooctylamino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325185
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-(2-methoxyethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167911

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (CID 2636580) is [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OCC(=O)NC(CC)CC)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is NSEOEXKUKSAASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-4-7-10-13-24-20(26)17-12-9-8-11-16(17)19(23-24)21(27)28-14-18(25)22-15(5-2)6-3/h8-9,11-12,15H,4-7,10,13-14H2,1-3H3,(H,22,25).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 2636580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).