3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C20H29N3O2 — CID 149302733

IUPAC3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccccc3)CC2)CC12CCNCC2
InChIInChI=1S/C20H29N3O2/c24-19-20(7-9-21-10-8-20)16-18(25-19)6-11-22-12-14-23(15-13-22)17-4-2-1-3-5-17/h1-5,18,21H,6-16H2
InChIKeyXXBVCJYBMGWSAS-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.88
Rot. Bonds4

About 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 149302733) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID149302733
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccccc3)CC2)CC12CCNCC2
InChIInChI=1S/C20H29N3O2/c24-19-20(7-9-21-10-8-20)16-18(25-19)6-11-22-12-14-23(15-13-22)17-4-2-1-3-5-17/h1-5,18,21H,6-16H2
InChIKeyXXBVCJYBMGWSAS-UHFFFAOYSA-N
XLogP1.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-8-methylsulfonyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535017
3-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172666090
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837559
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 155346944
(3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837591
(3S)-3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837613
5-[4-[2-(5-oxo-6-oxaspiro[3.4]octan-7-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 122695674
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285771
(3R)-8-(azetidine-2-carbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327835
(3R)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837585
(3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151218095
5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 118947113

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 149302733) is 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is O=C1OC(CCN2CCN(c3ccccc3)CC2)CC12CCNCC2.
What is the InChIKey of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is XXBVCJYBMGWSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-19-20(7-9-21-10-8-20)16-18(25-19)6-11-22-12-14-23(15-13-22)17-4-2-1-3-5-17/h1-5,18,21H,6-16H2.
What are the key properties of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 343.47 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 149302733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).