2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone

C28H28N4O2 — CID 6407399

IUPAC2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(-c2nnc(N3CCN(C(=O)COc4cccc(C)c4)CC3)c3ccccc23)cc1
InChIInChI=1S/C28H28N4O2/c1-20-10-12-22(13-11-20)27-24-8-3-4-9-25(24)28(30-29-27)32-16-14-31(15-17-32)26(33)19-34-23-7-5-6-21(2)18-23/h3-13,18H,14-17,19H2,1-2H3
InChIKeyYWXDXRZEBCJRBY-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.64
Rot. Bonds5

About 2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone (PubChem CID 6407399) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone
PubChem CID6407399
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(-c2nnc(N3CCN(C(=O)COc4cccc(C)c4)CC3)c3ccccc23)cc1
InChIInChI=1S/C28H28N4O2/c1-20-10-12-22(13-11-20)27-24-8-3-4-9-25(24)28(30-29-27)32-16-14-31(15-17-32)26(33)19-34-23-7-5-6-21(2)18-23/h3-13,18H,14-17,19H2,1-2H3
InChIKeyYWXDXRZEBCJRBY-UHFFFAOYSA-N
XLogP4.64
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-p-Tolyloxy-1-[4-(4-p-tolyl-phthalazin-1-yl)-piperazin-1-yl]-ethanone
CID 6407401
2-Furyl 4-[4-(4-methylphenyl)phthalazinyl]piperazinyl ketone
CID 662369
2-Phenoxy-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 662606
2-(4-Methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 662795
N,N-diethyl-2-{4-[4-(piperidin-1-yl)phthalazin-1-yl]phenoxy}acetamide
CID 3246775
1-(4-Ethoxyphenyl)-4-(piperidin-1-yl)phthalazine
CID 6401112
2-(4-Nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 6404186
1-[4-[4-(4-Methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone
CID 6407344
4-[4-(4-Ethoxyphenyl)phthalazin-1-yl]morpholine
CID 6401111
1-(4-Methoxyphenyl)-4-(morpholin-4-yl)phthalazine
CID 6401297
N-[3-[6-(4-methylpiperazino)pyridazin-3-yl]phenyl]-2-phenoxy-acetamide
CID 7593156
(4-(4-(3-Methoxyphenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891046

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone (CID 6407399) is 2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone is Cc1ccc(-c2nnc(N3CCN(C(=O)COc4cccc(C)c4)CC3)c3ccccc23)cc1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone?
The InChIKey is YWXDXRZEBCJRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20-10-12-22(13-11-20)27-24-8-3-4-9-25(24)28(30-29-27)32-16-14-31(15-17-32)26(33)19-34-23-7-5-6-21(2)18-23/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone has a molecular weight of 452.56 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 6407399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).