[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone

C22H27N2O2+ — CID 9463960

IUPAC[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1CC[NH+](CCOc2ccccc2)CC1)C1(c2ccccc2)CC1
InChIInChI=1S/C22H26N2O2/c25-21(22(11-12-22)19-7-3-1-4-8-19)24-15-13-23(14-16-24)17-18-26-20-9-5-2-6-10-20/h1-10H,11-18H2/p+1
InChIKeyPBBZRJPJONYZLP-UHFFFAOYSA-O
MW351.47 g/mol
LogP1.52
Rot. Bonds6

About [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone

[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 9463960) has the molecular formula C22H27N2O2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone
PubChem CID9463960
Molecular FormulaC22H27N2O2+
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1CC[NH+](CCOc2ccccc2)CC1)C1(c2ccccc2)CC1
InChIInChI=1S/C22H26N2O2/c25-21(22(11-12-22)19-7-3-1-4-8-19)24-15-13-23(14-16-24)17-18-26-20-9-5-2-6-10-20/h1-10H,11-18H2/p+1
InChIKeyPBBZRJPJONYZLP-UHFFFAOYSA-O
XLogP1.52
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 9266970
N-(3-phenoxypropyl)-1-phenylcyclopropane-1-carboxamide
CID 33175947
[4-(3-aminopropoxy)piperidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 119661960
2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone
CID 9467205
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
[(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate
CID 143672873
ethane;(4-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 144893493
N-(2-phenoxyethyl)-1-phenylcyclopentane-1-carboxamide
CID 100543641
[4-(aminomethyl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 166001503
(1-phenylcyclopropyl)-[4-(2-phenylmethoxyethoxy)piperidin-1-yl]methanone
CID 91907819
3-methyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
CID 63146569
1-(2-phenoxyethyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748510

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone (CID 9463960) is [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone is O=C(N1CC[NH+](CCOc2ccccc2)CC1)C1(c2ccccc2)CC1.
What is the InChIKey of [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is PBBZRJPJONYZLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N2O2/c25-21(22(11-12-22)19-7-3-1-4-8-19)24-15-13-23(14-16-24)17-18-26-20-9-5-2-6-10-20/h1-10H,11-18H2/p+1.
What are the key properties of [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone?
[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 351.47 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 9463960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).