N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide

C25H23N3O3 — CID 18269661

IUPACN-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H23N3O3/c1-16-13-14-22(31-3)21(15-16)17(2)26-24(29)23-19-11-7-8-12-20(19)25(30)28(27-23)18-9-5-4-6-10-18/h4-15,17H,1-3H3,(H,26,29)
InChIKeyACGBKJAQICFYLP-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.19
Rot. Bonds5

About N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide

N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 18269661) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID18269661
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H23N3O3/c1-16-13-14-22(31-3)21(15-16)17(2)26-24(29)23-19-11-7-8-12-20(19)25(30)28(27-23)18-9-5-4-6-10-18/h4-15,17H,1-3H3,(H,26,29)
InChIKeyACGBKJAQICFYLP-UHFFFAOYSA-N
XLogP4.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9262899
4-oxo-3-phenyl-N-(1-phenylethyl)phthalazine-1-carboxamide
CID 78583454
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9477309
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1H-indazole-3-carboxamide
CID 17462645
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
4-oxo-3-phenyl-N-(1-pyridin-4-ylethyl)phthalazine-1-carboxamide
CID 51148760
N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9241793
N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9164757
4-methoxy-1-(4-methylphenyl)-6-oxo-N-[(1S)-1-phenylethyl]pyridazine-3-carboxamide
CID 8556306
N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 55662661

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide (CID 18269661) is N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide is COc1ccc(C)cc1C(C)NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is ACGBKJAQICFYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16-13-14-22(31-3)21(15-16)17(2)26-24(29)23-19-11-7-8-12-20(19)25(30)28(27-23)18-9-5-4-6-10-18/h4-15,17H,1-3H3,(H,26,29).
What are the key properties of N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 18269661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).