4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one

C23H27N3O2 — CID 58188835

IUPAC4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one
SMILESCOc1ccc(CCN2CCC(Cc3n[nH]c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-28-19-8-6-17(7-9-19)10-13-26-14-11-18(12-15-26)16-22-20-4-2-3-5-21(20)23(27)25-24-22/h2-9,18H,10-16H2,1H3,(H,25,27)
InChIKeyFBZVMFCHVOQHPB-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.43
Rot. Bonds6

About 4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one

4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one (PubChem CID 58188835) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one
PubChem CID58188835
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one
SMILESCOc1ccc(CCN2CCC(Cc3n[nH]c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-28-19-8-6-17(7-9-19)10-13-26-14-11-18(12-15-26)16-22-20-4-2-3-5-21(20)23(27)25-24-22/h2-9,18H,10-16H2,1H3,(H,25,27)
InChIKeyFBZVMFCHVOQHPB-UHFFFAOYSA-N
XLogP3.43
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride
CID 11582098
4-[(4-methoxyphenoxy)methyl]-2H-phthalazin-1-one
CID 15358728
[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanesulfonamide
CID 171910981
4-[2-(2-methoxyphenyl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 127043268
1H-indazol-3-yl-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 60595450
4-(benzhydryloxymethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine;tritiomethane
CID 159926566
N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20939854
N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethylindazole-3-carboxamide
CID 24946469
3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968462
1-[2-(3-methoxyphenyl)ethyl]-4-[2-(4-methoxyphenyl)ethyl]piperidine;hydrochloride
CID 127043453
[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl] formate
CID 174365627
1-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 9442958

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one (CID 58188835) is 4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one is COc1ccc(CCN2CCC(Cc3n[nH]c(=O)c4ccccc34)CC2)cc1.
What is the InChIKey of 4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one?
The InChIKey is FBZVMFCHVOQHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-28-19-8-6-17(7-9-19)10-13-26-14-11-18(12-15-26)16-22-20-4-2-3-5-21(20)23(27)25-24-22/h2-9,18H,10-16H2,1H3,(H,25,27).
What are the key properties of 4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one?
4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one has a molecular weight of 377.49 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 58188835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).