N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C20H21N3O3 — CID 3245049

IUPACN-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc12
InChIInChI=1S/C20H21N3O3/c1-3-4-13-21-19(24)18-14-9-5-6-10-15(14)20(25)23(22-18)16-11-7-8-12-17(16)26-2/h5-12H,3-4,13H2,1-2H3,(H,21,24)
InChIKeyQUGLTFPRNHDPOE-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.92
Rot. Bonds6

About N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3245049) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID3245049
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc12
InChIInChI=1S/C20H21N3O3/c1-3-4-13-21-19(24)18-14-9-5-6-10-15(14)20(25)23(22-18)16-11-7-8-12-17(16)26-2/h5-12H,3-4,13H2,1-2H3,(H,21,24)
InChIKeyQUGLTFPRNHDPOE-UHFFFAOYSA-N
XLogP2.92
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.92
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 N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 3245049) is N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide is CCCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc12.
What is the InChIKey of N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is QUGLTFPRNHDPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-4-13-21-19(24)18-14-9-5-6-10-15(14)20(25)23(22-18)16-11-7-8-12-17(16)26-2/h5-12H,3-4,13H2,1-2H3,(H,21,24).
What are the key properties of N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3245049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).