N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide

C22H25N3O4 — CID 4805820

IUPACN-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2cc(OC)cc(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O4/c1-4-5-8-11-25-22(27)19-10-7-6-9-18(19)20(24-25)21(26)23-15-12-16(28-2)14-17(13-15)29-3/h6-7,9-10,12-14H,4-5,8,11H2,1-3H3,(H,23,26)
InChIKeyVMECSEXHZGCJJI-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.86
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide

N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 4805820) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID4805820
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2cc(OC)cc(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O4/c1-4-5-8-11-25-22(27)19-10-7-6-9-18(19)20(24-25)21(26)23-15-12-16(28-2)14-17(13-15)29-3/h6-7,9-10,12-14H,4-5,8,11H2,1-3H3,(H,23,26)
InChIKeyVMECSEXHZGCJJI-UHFFFAOYSA-N
XLogP3.86
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2482884
4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
CID 7957140
3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 39729695
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55548029
N'-(4-methoxyphenyl)sulfonyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26950404
N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 8502691
3-butyl-N-[4-(dimethylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
CID 8698562
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420010

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide (CID 4805820) is N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)Nc2cc(OC)cc(OC)c2)c2ccccc2c1=O.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is VMECSEXHZGCJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-5-8-11-25-22(27)19-10-7-6-9-18(19)20(24-25)21(26)23-15-12-16(28-2)14-17(13-15)29-3/h6-7,9-10,12-14H,4-5,8,11H2,1-3H3,(H,23,26).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 4805820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).