2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone

C27H26N4O3 — CID 662795

IUPAC2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C27H26N4O3/c1-33-21-11-13-22(14-12-21)34-19-25(32)30-15-17-31(18-16-30)27-24-10-6-5-9-23(24)26(28-29-27)20-7-3-2-4-8-20/h2-14H,15-19H2,1H3
InChIKeyAYDKMIFERDAQSJ-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.03
Rot. Bonds6

About 2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone

2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone (PubChem CID 662795) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
PubChem CID662795
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C27H26N4O3/c1-33-21-11-13-22(14-12-21)34-19-25(32)30-15-17-31(18-16-30)27-24-10-6-5-9-23(24)26(28-29-27)20-7-3-2-4-8-20/h2-14H,15-19H2,1H3
InChIKeyAYDKMIFERDAQSJ-UHFFFAOYSA-N
XLogP4.03
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-p-Tolyloxy-1-[4-(4-p-tolyl-phthalazin-1-yl)-piperazin-1-yl]-ethanone
CID 6407401
N-Methyl-2-[4-(4-methyl-phthalazin-1-ylamino)-phenoxy]-acetamide
CID 16682703
2-Phenoxy-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 662606
N-[(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-2-phenoxy-N-phenylacetamide
CID 1511196
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
1-(4-Ethoxyphenyl)-4-(morpholin-4-yl)phthalazine
CID 6401111
1-(4-Methoxyphenyl)-4-(morpholin-4-yl)phthalazine
CID 6401297
1-[4-(Furan-2-carbonyl)piperazin-1-YL]-4-phenylphthalazine
CID 6405276
N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-2-phenoxyacetamide
CID 7422442

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone (CID 662795) is 2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone is COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The InChIKey is AYDKMIFERDAQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-33-21-11-13-22(14-12-21)34-19-25(32)30-15-17-31(18-16-30)27-24-10-6-5-9-23(24)26(28-29-27)20-7-3-2-4-8-20/h2-14H,15-19H2,1H3.
What are the key properties of 2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone has a molecular weight of 454.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 662795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).