N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

C22H26N4O2 — CID 8796334

IUPACN-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCCc1ccc([C@@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)N(C)C)cc1
InChIInChI=1S/C22H26N4O2/c1-5-15-10-12-16(13-11-15)19(25(2)3)14-23-21(27)20-17-8-6-7-9-18(17)22(28)26(4)24-20/h6-13,19H,5,14H2,1-4H3,(H,23,27)/t19-/m1/s1
InChIKeyZZVXOFBJMCXHSO-LJQANCHMSA-N
MW378.48 g/mol
LogP2.53
Rot. Bonds6

About N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 8796334) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID8796334
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCCc1ccc([C@@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)N(C)C)cc1
InChIInChI=1S/C22H26N4O2/c1-5-15-10-12-16(13-11-15)19(25(2)3)14-23-21(27)20-17-8-6-7-9-18(17)22(28)26(4)24-20/h6-13,19H,5,14H2,1-4H3,(H,23,27)/t19-/m1/s1
InChIKeyZZVXOFBJMCXHSO-LJQANCHMSA-N
XLogP2.53
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium
CID 8796340
[(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium
CID 8796333
N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8795909
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 2709525
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55523826
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide
CID 7719211
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylbenzamide
CID 46422034
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 43019850
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7930117
3-methyl-4-oxo-N-[(1R)-1-(4-phenylphenyl)ethyl]phthalazine-1-carboxamide
CID 7948827
3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide
CID 2449801

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 8796334) is N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide is CCc1ccc([C@@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)N(C)C)cc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is ZZVXOFBJMCXHSO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-5-15-10-12-16(13-11-15)19(25(2)3)14-23-21(27)20-17-8-6-7-9-18(17)22(28)26(4)24-20/h6-13,19H,5,14H2,1-4H3,(H,23,27)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 8796334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).