N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide

C25H23N3O3 — CID 55724601

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H23N3O3/c1-17-9-8-10-18(2)23(17)31-16-15-26-24(29)22-20-13-6-7-14-21(20)25(30)28(27-22)19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3,(H,26,29)
InChIKeySBQDGTMOOAGRCH-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.81
Rot. Bonds6

About N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide

N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 55724601) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID55724601
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H23N3O3/c1-17-9-8-10-18(2)23(17)31-16-15-26-24(29)22-20-13-6-7-14-21(20)25(30)28(27-22)19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3,(H,26,29)
InChIKeySBQDGTMOOAGRCH-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.81
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-(3-methylbutyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2409947
N-[(2-methylphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9104456
4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
CID 7779349
4-oxo-3-phenyl-N-[3-(1-phenylethoxy)propyl]phthalazine-1-carboxamide
CID 24583740
4-oxo-3-phenyl-N-(2-pyridin-2-ylethyl)phthalazine-1-carboxamide
CID 46652657
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
N-[2-(4-chlorophenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2086576
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
N',N'-dimethyl-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 9163904
N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225
4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide
CID 8733517
N-(5-fluoro-2-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 4810818

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide (CID 55724601) is N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide is Cc1cccc(C)c1OCCNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is SBQDGTMOOAGRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-17-9-8-10-18(2)23(17)31-16-15-26-24(29)22-20-13-6-7-14-21(20)25(30)28(27-22)19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 55724601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).