2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone

C27H27N5O2 — CID 2942067

IUPAC2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1nnc(Nc2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c2ccccc12
InChIInChI=1S/C27H27N5O2/c1-20-24-9-5-6-10-25(24)27(30-29-20)28-21-11-13-23(14-12-21)34-19-26(33)32-17-15-31(16-18-32)22-7-3-2-4-8-22/h2-14H,15-19H2,1H3,(H,28,30)
InChIKeyASRLTEQJFBEQPT-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.41
Rot. Bonds6

About 2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2942067) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2942067
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1nnc(Nc2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c2ccccc12
InChIInChI=1S/C27H27N5O2/c1-20-24-9-5-6-10-25(24)27(30-29-20)28-21-11-13-23(14-12-21)34-19-26(33)32-17-15-31(16-18-32)22-7-3-2-4-8-22/h2-14H,15-19H2,1H3,(H,28,30)
InChIKeyASRLTEQJFBEQPT-UHFFFAOYSA-N
XLogP4.41
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
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
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
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
2-[4-({4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl}amino)phenoxy]-N-methylacetamide
CID 1393710
N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-2-phenoxyacetamide
CID 7422442
N-[3-[6-(4-methylpiperazino)pyridazin-3-yl]phenyl]-2-phenoxy-acetamide
CID 7593156
N-(4-(6-morpholinopyridazin-3-yl)phenyl)-2-phenoxyacetamide
CID 7593312

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone (CID 2942067) is 2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1nnc(Nc2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c2ccccc12.
What is the InChIKey of 2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is ASRLTEQJFBEQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-20-24-9-5-6-10-25(24)27(30-29-20)28-21-11-13-23(14-12-21)34-19-26(33)32-17-15-31(16-18-32)22-7-3-2-4-8-22/h2-14H,15-19H2,1H3,(H,28,30).
What are the key properties of 2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 453.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2942067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).