N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide

C21H23N3O3 — CID 4963988

IUPACN-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2cccc(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O3/c1-3-4-7-13-24-21(26)18-12-6-5-11-17(18)19(23-24)20(25)22-15-9-8-10-16(14-15)27-2/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,22,25)
InChIKeyCIWVDEXRRHVVMI-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.85
Rot. Bonds7

About N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide

N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 4963988) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID4963988
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2cccc(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O3/c1-3-4-7-13-24-21(26)18-12-6-5-11-17(18)19(23-24)20(25)22-15-9-8-10-16(14-15)27-2/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,22,25)
InChIKeyCIWVDEXRRHVVMI-UHFFFAOYSA-N
XLogP3.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.85
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

3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2482884
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
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
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
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 N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide (CID 4963988) is N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)Nc2cccc(OC)c2)c2ccccc2c1=O.
What is the InChIKey of N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is CIWVDEXRRHVVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-4-7-13-24-21(26)18-12-6-5-11-17(18)19(23-24)20(25)22-15-9-8-10-16(14-15)27-2/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,22,25).
What are the key properties of N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 4963988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).