N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide

C19H19N3O2 — CID 42907042

IUPACN-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C19H19N3O2/c1-11-8-9-12(2)16(10-11)13(3)20-19(24)17-14-6-4-5-7-15(14)18(23)22-21-17/h4-10,13H,1-3H3,(H,20,24)(H,22,23)
InChIKeyXWBKDWHEZVCAOK-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.03
Rot. Bonds3

About N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 42907042) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID42907042
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC NameN-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C19H19N3O2/c1-11-8-9-12(2)16(10-11)13(3)20-19(24)17-14-6-4-5-7-15(14)18(23)22-21-17/h4-10,13H,1-3H3,(H,20,24)(H,22,23)
InChIKeyXWBKDWHEZVCAOK-UHFFFAOYSA-N
XLogP3.03
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560253
N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 17441646
N-(1-cyclopropylethyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43400571
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1H-indazole-3-carboxamide
CID 17462645
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176920
4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide
CID 62843922
N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43398156
N-[1-(methylamino)-1-oxopropan-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 47342650
N-[(1S)-2-methyl-1-phenylpropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 31355541
N-[1-(2,5-dimethylphenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61259565
N-[1-(2,5-dimethylphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 17495468
N-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 42907042) is N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide is Cc1ccc(C)c(C(C)NC(=O)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is XWBKDWHEZVCAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-11-8-9-12(2)16(10-11)13(3)20-19(24)17-14-6-4-5-7-15(14)18(23)22-21-17/h4-10,13H,1-3H3,(H,20,24)(H,22,23).
What are the key properties of N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 42907042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).