3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide

C20H20ClN3O2 — CID 8885989

IUPAC3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2ccc(C)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H20ClN3O2/c1-3-4-11-24-20(26)15-8-6-5-7-14(15)18(23-24)19(25)22-17-10-9-13(2)12-16(17)21/h5-10,12H,3-4,11H2,1-2H3,(H,22,25)
InChIKeyIZAXDPJDSNYNGH-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.41
Rot. Bonds5

About 3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide

3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 8885989) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID8885989
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2ccc(C)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H20ClN3O2/c1-3-4-11-24-20(26)15-8-6-5-7-14(15)18(23-24)19(25)22-17-10-9-13(2)12-16(17)21/h5-10,12H,3-4,11H2,1-2H3,(H,22,25)
InChIKeyIZAXDPJDSNYNGH-UHFFFAOYSA-N
XLogP4.41
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 2572654
N-(4-bromo-2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7924369
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide
CID 3570049
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3450675
3-butyl-N'-(3-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2513605
3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide
CID 2679207
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide (CID 8885989) is 3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide is CCCCn1nc(C(=O)Nc2ccc(C)cc2Cl)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is IZAXDPJDSNYNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-3-4-11-24-20(26)15-8-6-5-7-14(15)18(23-24)19(25)22-17-10-9-13(2)12-16(17)21/h5-10,12H,3-4,11H2,1-2H3,(H,22,25).
What are the key properties of 3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide?
3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 369.85 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 8885989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).