2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone

C21H31N3O3 — CID 55573054

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1CN1CCN(C(=O)CN2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C21H31N3O3/c1-18-4-2-3-5-19(18)16-23-10-12-24(13-11-23)20(25)17-22-8-6-21(7-9-22)26-14-15-27-21/h2-5H,6-17H2,1H3
InChIKeyMNHNUXPNCDIXSR-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.48
Rot. Bonds4

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 55573054) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID55573054
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1CN1CCN(C(=O)CN2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C21H31N3O3/c1-18-4-2-3-5-19(18)16-23-10-12-24(13-11-23)20(25)17-22-8-6-21(7-9-22)26-14-15-27-21/h2-5H,6-17H2,1H3
InChIKeyMNHNUXPNCDIXSR-UHFFFAOYSA-N
XLogP1.48
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]ethanone
CID 55494144
1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063899
3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 70770021
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55829818
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111442669
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 120772614
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111123249
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
N-(4-fluorophenyl)-2-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30737327
2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60525679
(2-chlorophenyl)-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methanone
CID 24725377
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119920308

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 55573054) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1ccccc1CN1CCN(C(=O)CN2CCC3(CC2)OCCO3)CC1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is MNHNUXPNCDIXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-18-4-2-3-5-19(18)16-23-10-12-24(13-11-23)20(25)17-22-8-6-21(7-9-22)26-14-15-27-21/h2-5H,6-17H2,1H3.
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 373.50 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55573054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).