N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide

C23H26N4O3 — CID 135673619

IUPACN-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)N/N=C/c2cc(C)c(O)c(C)c2)c2ccccc2c1=O
InChIInChI=1S/C23H26N4O3/c1-4-5-8-11-27-23(30)19-10-7-6-9-18(19)20(26-27)22(29)25-24-14-17-12-15(2)21(28)16(3)13-17/h6-7,9-10,12-14,28H,4-5,8,11H2,1-3H3,(H,25,29)/b24-14+
InChIKeyOREINKWJLQYYQF-ZVHZXABRSA-N
MW406.49 g/mol
LogP3.67
Rot. Bonds7

About N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide

N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 135673619) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID135673619
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)N/N=C/c2cc(C)c(O)c(C)c2)c2ccccc2c1=O
InChIInChI=1S/C23H26N4O3/c1-4-5-8-11-27-23(30)19-10-7-6-9-18(19)20(26-27)22(29)25-24-14-17-12-15(2)21(28)16(3)13-17/h6-7,9-10,12-14,28H,4-5,8,11H2,1-3H3,(H,25,29)/b24-14+
InChIKeyOREINKWJLQYYQF-ZVHZXABRSA-N
XLogP3.67
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673629
4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide
CID 9240080
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135747828
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782
3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135582496
3-ethyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462962
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 55352746
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811413
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463029
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811423
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218660

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide (CID 135673619) is N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)N/N=C/c2cc(C)c(O)c(C)c2)c2ccccc2c1=O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is OREINKWJLQYYQF-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-4-5-8-11-27-23(30)19-10-7-6-9-18(19)20(26-27)22(29)25-24-14-17-12-15(2)21(28)16(3)13-17/h6-7,9-10,12-14,28H,4-5,8,11H2,1-3H3,(H,25,29)/b24-14+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide?
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 135673619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).