3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide

C20H21N3O3 — CID 9227461

IUPAC3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NOCc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O3/c1-14(2)12-23-20(25)17-11-7-6-10-16(17)18(21-23)19(24)22-26-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,24)
InChIKeyYCAOEXJDQAMPEE-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.91
Rot. Bonds6

About 3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide

3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide (PubChem CID 9227461) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
PubChem CID9227461
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NOCc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O3/c1-14(2)12-23-20(25)17-11-7-6-10-16(17)18(21-23)19(24)22-26-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,24)
InChIKeyYCAOEXJDQAMPEE-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate
CID 9404569
N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51148476
4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid
CID 119253300
N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000
N-[(2R)-2-(ethylamino)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 120653191
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide
CID 2094928
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide?
The IUPAC name of 3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide (CID 9227461) is 3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide.
What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide?
The canonical SMILES for 3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)NOCc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide?
The InChIKey is YCAOEXJDQAMPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14(2)12-23-20(25)17-11-7-6-10-16(17)18(21-23)19(24)22-26-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,24).
What are the key properties of 3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide?
3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide is sourced from PubChem (CID 9227461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).