3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C22H25N3O4 — CID 39729695

IUPAC3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2ccc(OCC)c(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O4/c1-4-6-13-25-22(27)17-10-8-7-9-16(17)20(24-25)21(26)23-15-11-12-18(29-5-2)19(14-15)28-3/h7-12,14H,4-6,13H2,1-3H3,(H,23,26)
InChIKeyRWJPGQBOUZEYFV-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.86
Rot. Bonds8

About 3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 39729695) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID39729695
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2ccc(OCC)c(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O4/c1-4-6-13-25-22(27)17-10-8-7-9-16(17)20(24-25)21(26)23-15-11-12-18(29-5-2)19(14-15)28-3/h7-12,14H,4-6,13H2,1-3H3,(H,23,26)
InChIKeyRWJPGQBOUZEYFV-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

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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
3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2482884
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012
3-butyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-oxophthalazine-1-carboxamide
CID 3525687
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
3-butyl-N-[4-(dimethylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
CID 8698562
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 55352746
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
CID 7957140
N'-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889919
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 39729695) is 3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is CCCCn1nc(C(=O)Nc2ccc(OCC)c(OC)c2)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is RWJPGQBOUZEYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-6-13-25-22(27)17-10-8-7-9-16(17)20(24-25)21(26)23-15-11-12-18(29-5-2)19(14-15)28-3/h7-12,14H,4-6,13H2,1-3H3,(H,23,26).
What are the key properties of 3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-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 3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 39729695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).