ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate

C22H23N3O4 — CID 7926438

IUPACethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H23N3O4/c1-4-29-22(28)15-9-11-16(12-10-15)23-20(26)19-17-7-5-6-8-18(17)21(27)25(24-19)13-14(2)3/h5-12,14H,4,13H2,1-3H3,(H,23,26)
InChIKeyUAMXUHLXLNOBIO-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.48
Rot. Bonds6

About ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate

ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate (PubChem CID 7926438) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
PubChem CID7926438
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H23N3O4/c1-4-29-22(28)15-9-11-16(12-10-15)23-20(26)19-17-7-5-6-8-18(17)21(27)25(24-19)13-14(2)3/h5-12,14H,4,13H2,1-3H3,(H,23,26)
InChIKeyUAMXUHLXLNOBIO-UHFFFAOYSA-N
XLogP3.48
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 7935649
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide
CID 55669577
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
N-(3,5-difluorophenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134061493
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55389586
N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51148476

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate (CID 7926438) is ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate?
The InChIKey is UAMXUHLXLNOBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-29-22(28)15-9-11-16(12-10-15)23-20(26)19-17-7-5-6-8-18(17)21(27)25(24-19)13-14(2)3/h5-12,14H,4,13H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate?
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 7926438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).