[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C19H21N3O4 — CID 8785139

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(COC(=O)c1n[nH]c(=O)c2ccccc12)NCCC1=CCCCC1
InChIInChI=1S/C19H21N3O4/c23-16(20-11-10-13-6-2-1-3-7-13)12-26-19(25)17-14-8-4-5-9-15(14)18(24)22-21-17/h4-6,8-9H,1-3,7,10-12H2,(H,20,23)(H,22,24)
InChIKeyYUGWAUNZBYXRKO-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.09
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8785139) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8785139
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(COC(=O)c1n[nH]c(=O)c2ccccc12)NCCC1=CCCCC1
InChIInChI=1S/C19H21N3O4/c23-16(20-11-10-13-6-2-1-3-7-13)12-26-19(25)17-14-8-4-5-9-15(14)18(24)22-21-17/h4-6,8-9H,1-3,7,10-12H2,(H,20,23)(H,22,24)
InChIKeyYUGWAUNZBYXRKO-UHFFFAOYSA-N
XLogP2.09
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
CID 131907820
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2507310
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789738
[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785137
N'-benzyl-N-[2-(cyclohexen-1-yl)ethyl]propanediamide
CID 108942883
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7540380
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3885372
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519612
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505941
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
CID 837554
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8785139) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is YUGWAUNZBYXRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-16(20-11-10-13-6-2-1-3-7-13)12-26-19(25)17-14-8-4-5-9-15(14)18(24)22-21-17/h4-6,8-9H,1-3,7,10-12H2,(H,20,23)(H,22,24).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8785139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).