4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide

C22H24N4O4 — CID 56511675

IUPAC4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide
SMILESCCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C22H24N4O4/c1-4-25(13-15-9-11-16(12-10-15)21(29)24(2)3)19(27)14-26-22(30)18-8-6-5-7-17(18)20(28)23-26/h5-12H,4,13-14H2,1-3H3,(H,23,28)
InChIKeyJNKDAHGIOBJJHG-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.44
Rot. Bonds6

About 4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide

4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide (PubChem CID 56511675) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide
PubChem CID56511675
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide
SMILESCCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C22H24N4O4/c1-4-25(13-15-9-11-16(12-10-15)21(29)24(2)3)19(27)14-26-22(30)18-8-6-5-7-17(18)20(28)23-26/h5-12H,4,13-14H2,1-3H3,(H,23,28)
InChIKeyJNKDAHGIOBJJHG-UHFFFAOYSA-N
XLogP1.44
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
CID 134023520
N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 9416461
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide
CID 166223914
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(3,3,3-trifluoropropyl)acetamide
CID 86833526
N-(2-aminoethyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-phenylethyl)acetamide
CID 167771862
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 40709624
N-[(2,4-difluorophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 55537248
ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
CID 63898896
N-benzyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-phenylpropanamide
CID 55380970
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methoxyethyl)-N-(2-methylpropyl)acetamide
CID 32953117
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide
CID 166239918
N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 38809412

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide (CID 56511675) is 4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide is CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide?
The InChIKey is JNKDAHGIOBJJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-4-25(13-15-9-11-16(12-10-15)21(29)24(2)3)19(27)14-26-22(30)18-8-6-5-7-17(18)20(28)23-26/h5-12H,4,13-14H2,1-3H3,(H,23,28).
What are the key properties of 4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide?
4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide has a molecular weight of 408.46 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 56511675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).