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

C20H21N3O3 — CID 4053667

IUPACN-butyl-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIInChI=1S/C20H21N3O3/c1-3-4-13-21-19(24)18-16-7-5-6-8-17(16)20(25)23(22-18)14-9-11-15(26-2)12-10-14/h5-12H,3-4,13H2,1-2H3,(H,21,24)
InChIKeySPQOSCRGWNSFGO-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.92
Rot. Bonds6

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

N-butyl-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 4053667) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-butyl-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID4053667
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-butyl-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIInChI=1S/C20H21N3O3/c1-3-4-13-21-19(24)18-16-7-5-6-8-17(16)20(25)23(22-18)14-9-11-15(26-2)12-10-14/h5-12H,3-4,13H2,1-2H3,(H,21,24)
InChIKeySPQOSCRGWNSFGO-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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Related Compounds

N-(4-methoxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 758936
4-[(4-methoxyanilino)methyl]-1(2H)-phthalazinone
CID 1482305
N-(4-methoxyphenyl)-2-methylbenzamide
CID 531865
N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide
CID 2409944
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9419018
N-(4-methoxyphenyl)-4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide
CID 1087197
2-Methoxy-5-[[4-(3-methyl-4-oxophthalazin-1-yl)benzoyl]amino]benzamide
CID 1292688
2-methoxy-N-methyl-5-{[3-(1-oxo-4-phenylphthalazin-2(1H)-yl)propanoyl]amino}benzamide
CID 1887616
N-(2-methoxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 758934
N-(4-methoxybenzyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 3236385
N-cyclopropyl-3-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-4-methylbenzamide
CID 44578499
N-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 57399487

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-butyl-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 4053667) is N-butyl-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-butyl-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-butyl-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is CCCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12.
What is the InChIKey of N-butyl-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is SPQOSCRGWNSFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-4-13-21-19(24)18-16-7-5-6-8-17(16)20(25)23(22-18)14-9-11-15(26-2)12-10-14/h5-12H,3-4,13H2,1-2H3,(H,21,24).
What are the key properties of N-butyl-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-butyl-3-(4-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-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4053667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).