3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide

C18H17N3O3 — CID 4822256

IUPAC3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide
SMILESCn1nc(C(=O)NCCOc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C18H17N3O3/c1-21-18(23)15-10-6-5-9-14(15)16(20-21)17(22)19-11-12-24-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,22)
InChIKeyNLYAGBYXEIKGHG-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.74
Rot. Bonds5

About 3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide

3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide (PubChem CID 4822256) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide
PubChem CID4822256
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide
SMILESCn1nc(C(=O)NCCOc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C18H17N3O3/c1-21-18(23)15-10-6-5-9-14(15)16(20-21)17(22)19-11-12-24-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,22)
InChIKeyNLYAGBYXEIKGHG-UHFFFAOYSA-N
XLogP1.74
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide (CID 4822256) is 3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide is Cn1nc(C(=O)NCCOc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide?
The InChIKey is NLYAGBYXEIKGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-21-18(23)15-10-6-5-9-14(15)16(20-21)17(22)19-11-12-24-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,22).
What are the key properties of 3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide?
3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-(2-phenoxyethyl)phthalazine-1-carboxamide is sourced from PubChem (CID 4822256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).