[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C20H26N4O5 — CID 8946697

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C20H26N4O5/c1-4-5-10-21-20(28)22-16(25)12-29-19(27)17-14-8-6-7-9-15(14)18(26)24(23-17)11-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H2,21,22,25,28)
InChIKeyDOTYUXVKIJWQHE-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.84
Rot. Bonds8

About [2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 8946697) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID8946697
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C20H26N4O5/c1-4-5-10-21-20(28)22-16(25)12-29-19(27)17-14-8-6-7-9-15(14)18(26)24(23-17)11-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H2,21,22,25,28)
InChIKeyDOTYUXVKIJWQHE-UHFFFAOYSA-N
XLogP1.84
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3361667
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502854
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636588
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55400241
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-(2-methoxyethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167911
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 4666378
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500568

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 8946697) is [2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CCCCNC(=O)NC(=O)COC(=O)c1nn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is DOTYUXVKIJWQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-4-5-10-21-20(28)22-16(25)12-29-19(27)17-14-8-6-7-9-15(14)18(26)24(23-17)11-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H2,21,22,25,28).
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8946697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).