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

C22H26ClN3O2 — CID 11582098

IUPAC4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride
SMILESCOc1ccc(CCN2CCC(c3n[nH]c(=O)c4ccccc34)CC2)cc1.Cl
InChIInChI=1S/C22H25N3O2.ClH/c1-27-18-8-6-16(7-9-18)10-13-25-14-11-17(12-15-25)21-19-4-2-3-5-20(19)22(26)24-23-21;/h2-9,17H,10-15H2,1H3,(H,24,26);1H
InChIKeyNHGWBMSQKPNOND-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.78
Rot. Bonds5

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

4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride (PubChem CID 11582098) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride
PubChem CID11582098
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride
SMILESCOc1ccc(CCN2CCC(c3n[nH]c(=O)c4ccccc34)CC2)cc1.Cl
InChIInChI=1S/C22H25N3O2.ClH/c1-27-18-8-6-16(7-9-18)10-13-25-14-11-17(12-15-25)21-19-4-2-3-5-20(19)22(26)24-23-21;/h2-9,17H,10-15H2,1H3,(H,24,26);1H
InChIKeyNHGWBMSQKPNOND-UHFFFAOYSA-N
XLogP3.78
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one
CID 58188835
4-cyclopentyl-2H-phthalazin-1-one
CID 852172
1H-indazol-3-yl-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 60595450
4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one
CID 11676015
3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968462
[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanesulfonamide
CID 171910981
4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90979962
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920973
1-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 9442958
[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl] formate
CID 174365627
N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]thiohydroxylamine
CID 123350321
(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933968

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride?
The IUPAC name of 4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride (CID 11582098) is 4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride.
What is the SMILES notation for 4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride?
The canonical SMILES for 4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride is COc1ccc(CCN2CCC(c3n[nH]c(=O)c4ccccc34)CC2)cc1.Cl.
What is the InChIKey of 4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride?
The InChIKey is NHGWBMSQKPNOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.ClH/c1-27-18-8-6-16(7-9-18)10-13-25-14-11-17(12-15-25)21-19-4-2-3-5-20(19)22(26)24-23-21;/h2-9,17H,10-15H2,1H3,(H,24,26);1H.
What are the key properties of 4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride?
4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 3.78, 5 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]-2H-phthalazin-1-one;hydrochloride is sourced from PubChem (CID 11582098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).