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

C23H26N4O4 — CID 2087793

IUPAC2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H26N4O4/c1-4-27(5-2)14-15-31-23(30)16-10-12-17(13-11-16)24-21(28)20-18-8-6-7-9-19(18)22(29)26(3)25-20/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)
InChIKeyVINZVKTXCKSHEI-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.68
Rot. Bonds8

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

2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate (PubChem CID 2087793) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
PubChem CID2087793
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H26N4O4/c1-4-27(5-2)14-15-31-23(30)16-10-12-17(13-11-16)24-21(28)20-18-8-6-7-9-19(18)22(29)26(3)25-20/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)
InChIKeyVINZVKTXCKSHEI-UHFFFAOYSA-N
XLogP2.68
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(diethylamino)ethyl 4-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]benzoate
CID 54697692
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438
2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501276
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8802715
2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
CID 4164579
2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
CID 108788712
2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504125
2-(diethylamino)ethyl 4-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]benzoate
CID 2371457
2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate
CID 2336394
N-(3,5-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2710143

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate (CID 2087793) is 2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The InChIKey is VINZVKTXCKSHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-4-27(5-2)14-15-31-23(30)16-10-12-17(13-11-16)24-21(28)20-18-8-6-7-9-19(18)22(29)26(3)25-20/h6-13H,4-5,14-15H2,1-3H3,(H,24,28).
What are the key properties of 2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate has a molecular weight of 422.49 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 2087793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).