3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

C21H29ClN2O2 — CID 86274098

IUPAC3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccccc3Cl)CC2)CC12CCCCC2
InChIInChI=1S/C21H29ClN2O2/c22-18-6-2-3-7-19(18)24-14-12-23(13-15-24)11-8-17-16-21(20(25)26-17)9-4-1-5-10-21/h2-3,6-7,17H,1,4-5,8-16H2
InChIKeyQPGQSVVCCHVBRU-UHFFFAOYSA-N
MW376.93 g/mol
LogP4.12
Rot. Bonds4

About 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 86274098) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID86274098
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC Name3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccccc3Cl)CC2)CC12CCCCC2
InChIInChI=1S/C21H29ClN2O2/c22-18-6-2-3-7-19(18)24-14-12-23(13-15-24)11-8-17-16-21(20(25)26-17)9-4-1-5-10-21/h2-3,6-7,17H,1,4-5,8-16H2
InChIKeyQPGQSVVCCHVBRU-UHFFFAOYSA-N
XLogP4.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Phenylpiperazin-1-yl)ethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride
CID 45264271
3,3-diethyl-5-(2-(4-phenylpiperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86274341
3,3-Diethyl-dihydro-5-(3-(4-phenylpiperazin-1-yl)propyl)furan-2(3h)-one
CID 118947124
US9802924, Entry 29
CID 86272661
US9802924, Entry 33
CID 86272894
US9802924, Entry 28
CID 86273862
US9802924, Entry 22
CID 86274103
2(3H)-Furanone, dihydro-3-((4-(3-chlorophenyl)-1-piperazinyl)methyl)-4-phenyl-
CID 3062960
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45265576
3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
CID 45265592
2-[3-(2-Chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 134140070
5-(2-(4-(2-Chlorophenyl)piperazin-1-yl)ethyl)-3,3-diethyldihydrofuran-2(3h)-one
CID 122688800

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (CID 86274098) is 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is O=C1OC(CCN2CCN(c3ccccc3Cl)CC2)CC12CCCCC2.
What is the InChIKey of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is QPGQSVVCCHVBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2/c22-18-6-2-3-7-19(18)24-14-12-23(13-15-24)11-8-17-16-21(20(25)26-17)9-4-1-5-10-21/h2-3,6-7,17H,1,4-5,8-16H2.
What are the key properties of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 376.93 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 86274098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).