3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C22H25N3O3 — CID 2482884

IUPAC3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCCCn1nc(C(=O)Nc2cccc(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O3/c1-3-4-5-8-14-25-22(27)19-13-7-6-12-18(19)20(24-25)21(26)23-16-10-9-11-17(15-16)28-2/h6-7,9-13,15H,3-5,8,14H2,1-2H3,(H,23,26)
InChIKeyCHYPDMGWYTXAGH-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.24
Rot. Bonds8

About 3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 2482884) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID2482884
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCCCn1nc(C(=O)Nc2cccc(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O3/c1-3-4-5-8-14-25-22(27)19-13-7-6-12-18(19)20(24-25)21(26)23-16-10-9-11-17(15-16)28-2/h6-7,9-13,15H,3-5,8,14H2,1-2H3,(H,23,26)
InChIKeyCHYPDMGWYTXAGH-UHFFFAOYSA-N
XLogP4.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4963988
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 39729695
4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
CID 7957140
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
4-oxo-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-propylphthalazine-1-carboxamide
CID 46441094
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55548029
3-ethyl-N'-[2-(3-methoxyanilino)acetyl]-4-oxophthalazine-1-carbohydrazide
CID 17451693
N'-(4-methoxyphenyl)sulfonyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26950404

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 2482884) is 3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is CCCCCCn1nc(C(=O)Nc2cccc(OC)c2)c2ccccc2c1=O.
What is the InChIKey of 3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is CHYPDMGWYTXAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-4-5-8-14-25-22(27)19-13-7-6-12-18(19)20(24-25)21(26)23-16-10-9-11-17(15-16)28-2/h6-7,9-13,15H,3-5,8,14H2,1-2H3,(H,23,26).
What are the key properties of 3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 2482884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).