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

C27H26N4O2 — CID 6413140

IUPAC2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c1
InChIInChI=1S/C27H26N4O2/c1-20-8-7-11-22(18-20)33-19-25(32)30-14-16-31(17-15-30)27-24-13-6-5-12-23(24)26(28-29-27)21-9-3-2-4-10-21/h2-13,18H,14-17,19H2,1H3
InChIKeyHWMCPHAHXGBJRE-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.33
Rot. Bonds5

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

2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone (PubChem CID 6413140) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
PubChem CID6413140
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c1
InChIInChI=1S/C27H26N4O2/c1-20-8-7-11-22(18-20)33-19-25(32)30-14-16-31(17-15-30)27-24-13-6-5-12-23(24)26(28-29-27)21-9-3-2-4-10-21/h2-13,18H,14-17,19H2,1H3
InChIKeyHWMCPHAHXGBJRE-UHFFFAOYSA-N
XLogP4.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.33
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
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
2-(4-Methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 662795
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
4-[4-(4-Ethoxyphenyl)phthalazin-1-yl]morpholine
CID 6401111
1-(4-Methoxyphenyl)-4-(morpholin-4-yl)phthalazine
CID 6401297
1-[4-(Furan-2-carbonyl)piperazin-1-YL]-4-phenylphthalazine
CID 6405276

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone (CID 6413140) is 2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The InChIKey is HWMCPHAHXGBJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-20-8-7-11-22(18-20)33-19-25(32)30-14-16-31(17-15-30)27-24-13-6-5-12-23(24)26(28-29-27)21-9-3-2-4-10-21/h2-13,18H,14-17,19H2,1H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone has a molecular weight of 438.53 g/mol, XLogP of 4.33, 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-phenylphthalazin-1-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 6413140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).