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

C26H25N3O4 — CID 55662834

IUPAC3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
SMILESCOCCOc1ccc(CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C26H25N3O4/c1-32-15-16-33-21-13-11-19(12-14-21)17-27-25(30)24-22-9-5-6-10-23(22)26(31)29(28-24)18-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,27,30)
InChIKeyKYGVITIHUNPFDV-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.40
Rot. Bonds9

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

3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide (PubChem CID 55662834) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
PubChem CID55662834
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
SMILESCOCCOc1ccc(CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C26H25N3O4/c1-32-15-16-33-21-13-11-19(12-14-21)17-27-25(30)24-22-9-5-6-10-23(22)26(31)29(28-24)18-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,27,30)
InChIKeyKYGVITIHUNPFDV-UHFFFAOYSA-N
XLogP3.40
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.40
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]-4-oxophthalazine-1-carboxamide
CID 55658035
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46461819
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55800603
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-4-oxophthalazine-1-carboxamide
CID 26710366
3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 30873907
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-4-oxo-N-(2-propoxyphenyl)phthalazine-1-carboxamide
CID 8503400
3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide
CID 41094898
3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide
CID 56577172

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide (CID 55662834) is 3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide is COCCOc1ccc(CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is KYGVITIHUNPFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-32-15-16-33-21-13-11-19(12-14-21)17-27-25(30)24-22-9-5-6-10-23(22)26(31)29(28-24)18-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,27,30).
What are the key properties of 3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.40, 9 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]methyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55662834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).