methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate

C26H24N4O3 — CID 10670771

IUPACmethyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate
SMILESCO/C(=N/NC(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O)c1ccc(C)cc1
InChIInChI=1S/C26H24N4O3/c1-18-12-14-20(15-13-18)25(33-2)28-27-24(31)17-30-26(32)22-11-7-6-10-21(22)23(29-30)16-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3,(H,27,31)/b28-25+
InChIKeyPTEZJGSVAPFZQV-AZPGRJICSA-N
MW440.50 g/mol
LogP3.42
Rot. Bonds6

About methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate

methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate (PubChem CID 10670771) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate.

Molecular Properties

Compound Namemethyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate
PubChem CID10670771
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Namemethyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate
SMILESCO/C(=N/NC(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O)c1ccc(C)cc1
InChIInChI=1S/C26H24N4O3/c1-18-12-14-20(15-13-18)25(33-2)28-27-24(31)17-30-26(32)22-11-7-6-10-21(22)23(29-30)16-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3,(H,27,31)/b28-25+
InChIKeyPTEZJGSVAPFZQV-AZPGRJICSA-N
XLogP3.42
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride
CID 10694625
2-(4-benzyl-1-oxophthalazin-2-yl)acetamide
CID 39890759
4-benzyl-2-ethylphthalazin-1-one
CID 18336950
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-propan-2-ylacetamide
CID 6622629
N-(2-benzylphenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51208461
N-butyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875787
2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide
CID 44724691
(2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid
CID 119073265
N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875840
2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 20875983
4-benzyl-2-[2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-oxoethyl]phthalazin-1-one
CID 146044386
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate?
The IUPAC name of methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate (CID 10670771) is methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate.
What is the SMILES notation for methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate?
The canonical SMILES for methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate is CO/C(=N/NC(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O)c1ccc(C)cc1.
What is the InChIKey of methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate?
The InChIKey is PTEZJGSVAPFZQV-AZPGRJICSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-18-12-14-20(15-13-18)25(33-2)28-27-24(31)17-30-26(32)22-11-7-6-10-21(22)23(29-30)16-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3,(H,27,31)/b28-25+.
What are the key properties of methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate?
methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate has a molecular weight of 440.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate is sourced from PubChem (CID 10670771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).