1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione

C20H27N3O4 — CID 108985960

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
SMILESCc1cccc(N2CCN(C(=O)C(=O)N3CCC4(CC3)OCCO4)CC2)c1
InChIInChI=1S/C20H27N3O4/c1-16-3-2-4-17(15-16)21-9-11-23(12-10-21)19(25)18(24)22-7-5-20(6-8-22)26-13-14-27-20/h2-4,15H,5-14H2,1H3
InChIKeyORMABHCJLYXMQS-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.01
Rot. Bonds1

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 108985960) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID108985960
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
SMILESCc1cccc(N2CCN(C(=O)C(=O)N3CCC4(CC3)OCCO4)CC2)c1
InChIInChI=1S/C20H27N3O4/c1-16-3-2-4-17(15-16)21-9-11-23(12-10-21)19(25)18(24)22-7-5-20(6-8-22)26-13-14-27-20/h2-4,15H,5-14H2,1H3
InChIKeyORMABHCJLYXMQS-UHFFFAOYSA-N
XLogP1.01
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108520633
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 24697448
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108985968
N-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108515725
N-(2-acetamidoethyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108531247
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 109003218
[4-(3-methylphenyl)piperazin-1-yl]-[3-(morpholine-4-carbonyl)phenyl]methanone
CID 109052867
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione (CID 108985960) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione is Cc1cccc(N2CCN(C(=O)C(=O)N3CCC4(CC3)OCCO4)CC2)c1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is ORMABHCJLYXMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-16-3-2-4-17(15-16)21-9-11-23(12-10-21)19(25)18(24)22-7-5-20(6-8-22)26-13-14-27-20/h2-4,15H,5-14H2,1H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 373.45 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 108985960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).