N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide

C21H23N3O2 — CID 5036813

IUPACN-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)Nc2c(C)cccc2CC)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O2/c1-4-13-24-21(26)17-12-7-6-11-16(17)19(23-24)20(25)22-18-14(3)9-8-10-15(18)5-2/h6-12H,4-5,13H2,1-3H3,(H,22,25)
InChIKeyAQWFIZNSVIGDFL-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.93
Rot. Bonds5

About N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide

N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 5036813) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID5036813
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)Nc2c(C)cccc2CC)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O2/c1-4-13-24-21(26)17-12-7-6-11-16(17)19(23-24)20(25)22-18-14(3)9-8-10-15(18)5-2/h6-12H,4-5,13H2,1-3H3,(H,22,25)
InChIKeyAQWFIZNSVIGDFL-UHFFFAOYSA-N
XLogP3.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
N-(4-bromo-3-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 3673937
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7676808
N-[(2-methoxyphenyl)methyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 2713287
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 46524166
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 39259943
4-oxo-3-propyl-N-[4-(tetrazol-1-yl)phenyl]phthalazine-1-carboxamide
CID 2552458
3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide
CID 3570049
N-[4-(difluoromethylsulfonyl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 17404809
N'-[3-(4-ethylphenyl)propanoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 9428189
4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 27843459

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide (CID 5036813) is N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)Nc2c(C)cccc2CC)c2ccccc2c1=O.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is AQWFIZNSVIGDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-13-24-21(26)17-12-7-6-11-16(17)19(23-24)20(25)22-18-14(3)9-8-10-15(18)5-2/h6-12H,4-5,13H2,1-3H3,(H,22,25).
What are the key properties of N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide?
N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 5036813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).