3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C22H24N4O4 — CID 2521570

IUPAC3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCN(c1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1)C(C)C
InChIInChI=1S/C22H24N4O4/c1-4-25(14(2)3)16-11-9-15(10-12-16)23-19(27)13-26-21(28)18-8-6-5-7-17(18)20(24-26)22(29)30/h5-12,14H,4,13H2,1-3H3,(H,23,27)(H,29,30)
InChIKeyLKEONSUCDTYJSJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.97
Rot. Bonds7

About 3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2521570) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2521570
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCN(c1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1)C(C)C
InChIInChI=1S/C22H24N4O4/c1-4-25(14(2)3)16-11-9-15(10-12-16)23-19(27)13-26-21(28)18-8-6-5-7-17(18)20(24-26)22(29)30/h5-12,14H,4,13H2,1-3H3,(H,23,27)(H,29,30)
InChIKeyLKEONSUCDTYJSJ-UHFFFAOYSA-N
XLogP2.97
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539274
3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2689558
4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid
CID 2387556
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386658
3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611098
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508158
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78866546
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611031

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2521570) is 3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CCN(c1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1)C(C)C.
What is the InChIKey of 3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is LKEONSUCDTYJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-4-25(14(2)3)16-11-9-15(10-12-16)23-19(27)13-26-21(28)18-8-6-5-7-17(18)20(24-26)22(29)30/h5-12,14H,4,13H2,1-3H3,(H,23,27)(H,29,30).
What are the key properties of 3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2521570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).