2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone

C28H28N4O2 — CID 6406985

IUPAC2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone
SMILESCc1ccc(Nc2nnc(-c3ccc(OCC(=O)N4CCCCC4)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H28N4O2/c1-20-9-13-22(14-10-20)29-28-25-8-4-3-7-24(25)27(30-31-28)21-11-15-23(16-12-21)34-19-26(33)32-17-5-2-6-18-32/h3-4,7-16H,2,5-6,17-19H2,1H3,(H,29,31)
InChIKeyUSROKISWOZCZIA-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.74
Rot. Bonds6

About 2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone

2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 6406985) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID6406985
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone
SMILESCc1ccc(Nc2nnc(-c3ccc(OCC(=O)N4CCCCC4)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H28N4O2/c1-20-9-13-22(14-10-20)29-28-25-8-4-3-7-24(25)27(30-31-28)21-11-15-23(16-12-21)34-19-26(33)32-17-5-2-6-18-32/h3-4,7-16H,2,5-6,17-19H2,1H3,(H,29,31)
InChIKeyUSROKISWOZCZIA-UHFFFAOYSA-N
XLogP5.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide
CID 3977497
methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate
CID 6413403
2-[4-(methylamino)phenoxy]-1-piperidin-1-ylethanone
CID 54908646
N-(4-chlorophenyl)-4-(4-methylphenyl)phthalazin-1-amine
CID 1386625
(2-oxo-2-piperidin-1-ylethyl) 2-(4-anilinophenoxy)acetate
CID 2556596
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
1-(azetidin-1-yl)-2-[4-(methylamino)phenoxy]ethanone
CID 61026928
2-(4-methylphenoxy)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 110409373
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
2-(4-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 1074741
N-benzyl-4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxamide
CID 38828911

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone (CID 6406985) is 2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone is Cc1ccc(Nc2nnc(-c3ccc(OCC(=O)N4CCCCC4)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is USROKISWOZCZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20-9-13-22(14-10-20)29-28-25-8-4-3-7-24(25)27(30-31-28)21-11-15-23(16-12-21)34-19-26(33)32-17-5-2-6-18-32/h3-4,7-16H,2,5-6,17-19H2,1H3,(H,29,31).
What are the key properties of 2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone?
2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 452.56 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 6406985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).