[2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C24H25N3O4 — CID 2588400

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)NCC1CCCCC1
InChIInChI=1S/C24H25N3O4/c28-21(25-15-17-9-3-1-4-10-17)16-31-24(30)22-19-13-7-8-14-20(19)23(29)27(26-22)18-11-5-2-6-12-18/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2,(H,25,28)
InChIKeyQFNBOXXRVHTKOR-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.24
Rot. Bonds6

About [2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 2588400) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID2588400
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)NCC1CCCCC1
InChIInChI=1S/C24H25N3O4/c28-21(25-15-17-9-3-1-4-10-17)16-31-24(30)22-19-13-7-8-14-20(19)23(29)27(26-22)18-11-5-2-6-12-18/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2,(H,25,28)
InChIKeyQFNBOXXRVHTKOR-UHFFFAOYSA-N
XLogP3.24
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3316736
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 5040369
N'-(3-cyclopentylpropanoyl)-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 9219996
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
N-(cyclohexylmethyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679733
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 55398318
[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 8578235

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 2588400) is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is QFNBOXXRVHTKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-21(25-15-17-9-3-1-4-10-17)16-31-24(30)22-19-13-7-8-14-20(19)23(29)27(26-22)18-11-5-2-6-12-18/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2,(H,25,28).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 2588400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).