3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide

C25H23N3O4 — CID 55658035

IUPAC3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
SMILESCOCCOc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H23N3O4/c1-31-15-16-32-20-13-11-19(12-14-20)26-24(29)23-21-9-5-6-10-22(21)25(30)28(27-23)17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,26,29)
InChIKeyWNKNVKFQORBWAY-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.72
Rot. Bonds8

About 3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide (PubChem CID 55658035) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
PubChem CID55658035
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
SMILESCOCCOc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H23N3O4/c1-31-15-16-32-20-13-11-19(12-14-20)26-24(29)23-21-9-5-6-10-22(21)25(30)28(27-23)17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,26,29)
InChIKeyWNKNVKFQORBWAY-UHFFFAOYSA-N
XLogP3.72
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55662834
3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 30873907
3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
CID 38454779
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 55375447
3-benzyl-4-oxo-N-(2-propoxyphenyl)phthalazine-1-carboxamide
CID 8503400
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide
CID 55948467
3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide
CID 56559107
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
CID 39170985

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide (CID 55658035) is 3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide is COCCOc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is WNKNVKFQORBWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-31-15-16-32-20-13-11-19(12-14-20)26-24(29)23-21-9-5-6-10-22(21)25(30)28(27-23)17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,26,29).
What are the key properties of 3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55658035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).