N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide

C21H22N4O4 — CID 37273272

IUPACN-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N4O4/c1-13(2)19(27)23-15-9-7-14(8-10-15)11-22-18(26)12-25-21(29)17-6-4-3-5-16(17)20(28)24-25/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeySPKOJQTURAOZQK-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.60
Rot. Bonds6

About N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide

N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 37273272) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID37273272
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N4O4/c1-13(2)19(27)23-15-9-7-14(8-10-15)11-22-18(26)12-25-21(29)17-6-4-3-5-16(17)20(28)24-25/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeySPKOJQTURAOZQK-UHFFFAOYSA-N
XLogP1.60
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide with MolForge

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Related Compounds

N-[4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 78804551
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethylphenyl)acetamide
CID 40711272
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 41312473
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165095
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165096
N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 30594377
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-(4-methoxyanilino)phenyl]acetamide
CID 17477729
N-(3,5-dimethylphenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2083338
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 36544756
N-(3-chlorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9412227
N-[2-(4-chlorophenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2078312
N-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 18151252

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide (CID 37273272) is N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(CNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1.
What is the InChIKey of N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is SPKOJQTURAOZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13(2)19(27)23-15-9-7-14(8-10-15)11-22-18(26)12-25-21(29)17-6-4-3-5-16(17)20(28)24-25/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,27)(H,24,28).
What are the key properties of N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 394.43 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 37273272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).