N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide

C25H30N4O3 — CID 55548029

IUPACN-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O3/c1-4-5-8-15-29-25(32)21-10-7-6-9-20(21)23(28-29)24(31)27-19-13-11-18(12-14-19)26-22(30)16-17(2)3/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyNXELNQVSLZPIMW-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.82
Rot. Bonds9

About N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide

N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 55548029) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID55548029
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O3/c1-4-5-8-15-29-25(32)21-10-7-6-9-20(21)23(28-29)24(31)27-19-13-11-18(12-14-19)26-22(30)16-17(2)3/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyNXELNQVSLZPIMW-UHFFFAOYSA-N
XLogP4.82
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-butyl-N-[4-(dimethylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
CID 8698562
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820
[2-(4-butan-2-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543606
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 7935649
N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4963988
3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2482884

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide (CID 55548029) is N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c2ccccc2c1=O.
What is the InChIKey of N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is NXELNQVSLZPIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-4-5-8-15-29-25(32)21-10-7-6-9-20(21)23(28-29)24(31)27-19-13-11-18(12-14-19)26-22(30)16-17(2)3/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 55548029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).