2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one

C28H28N4O2 — CID 3942601

IUPAC2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCc1cccc(N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)c1C
InChIInChI=1S/C28H28N4O2/c1-20-9-8-14-25(21(20)2)30-15-17-31(18-16-30)28(34)26-23-12-6-7-13-24(23)27(33)32(29-26)19-22-10-4-3-5-11-22/h3-14H,15-19H2,1-2H3
InChIKeyNLDDMUXCUZLTIE-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.02
Rot. Bonds4

About 2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one

2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one (PubChem CID 3942601) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one
PubChem CID3942601
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCc1cccc(N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)c1C
InChIInChI=1S/C28H28N4O2/c1-20-9-8-14-25(21(20)2)30-15-17-31(18-16-30)28(34)26-23-12-6-7-13-24(23)27(33)32(29-26)19-22-10-4-3-5-11-22/h3-14H,15-19H2,1-2H3
InChIKeyNLDDMUXCUZLTIE-UHFFFAOYSA-N
XLogP4.02
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one
CID 78769150
2-benzyl-4-[(2R)-2-methylmorpholine-4-carbonyl]phthalazin-1-one
CID 41247250
2-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 26912236
(2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid
CID 125151520
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 4910274
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one
CID 120809545
1-(3-benzyl-4-oxophthalazine-1-carbonyl)-N-cyclopropylpiperidine-4-carboxamide
CID 55903511
2-benzyl-4-[3-(methylamino)piperidine-1-carbonyl]phthalazin-1-one
CID 119491082
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one
CID 99807086
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-3-yl)methanone
CID 110681721

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one (CID 3942601) is 2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one is Cc1cccc(N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)c1C.
What is the InChIKey of 2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one?
The InChIKey is NLDDMUXCUZLTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20-9-8-14-25(21(20)2)30-15-17-31(18-16-30)28(34)26-23-12-6-7-13-24(23)27(33)32(29-26)19-22-10-4-3-5-11-22/h3-14H,15-19H2,1-2H3.
What are the key properties of 2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one?
2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one has a molecular weight of 452.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 3942601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).