N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide

C24H28N4O4 — CID 55352746

IUPACN-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCCOc1ccc(/C=N/NC(=O)c2nn(CCC)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C24H28N4O4/c1-4-6-14-32-20-12-11-17(15-21(20)31-3)16-25-26-23(29)22-18-9-7-8-10-19(18)24(30)28(27-22)13-5-2/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,26,29)/b25-16+
InChIKeyYXPGSQARLXLUGU-PCLIKHOPSA-N
MW436.51 g/mol
LogP3.76
Rot. Bonds10

About N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide

N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 55352746) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID55352746
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC NameN-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCCOc1ccc(/C=N/NC(=O)c2nn(CCC)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C24H28N4O4/c1-4-6-14-32-20-12-11-17(15-21(20)31-3)16-25-26-23(29)22-18-9-7-8-10-19(18)24(30)28(27-22)13-5-2/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,26,29)/b25-16+
InChIKeyYXPGSQARLXLUGU-PCLIKHOPSA-N
XLogP3.76
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848632
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 6218648
N-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673619
N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42996860
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673629
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135749646
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8980009
3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 39729695
N'-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889919
N-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
CID 110523495

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide (CID 55352746) is N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide is CCCCOc1ccc(/C=N/NC(=O)c2nn(CCC)c(=O)c3ccccc23)cc1OC.
What is the InChIKey of N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is YXPGSQARLXLUGU-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-4-6-14-32-20-12-11-17(15-21(20)31-3)16-25-26-23(29)22-18-9-7-8-10-19(18)24(30)28(27-22)13-5-2/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,26,29)/b25-16+.
What are the key properties of N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 55352746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).