1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione

C18H24N2O3 — CID 22375405

IUPAC1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione
SMILESCCC(=O)C(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1
InChIInChI=1S/C18H24N2O3/c1-3-17(21)18(22)20-10-8-19(9-11-20)16-7-5-13-4-6-14(23-2)12-15(13)16/h4,6,12,16H,3,5,7-11H2,1-2H3
InChIKeyGYLJYZOMBRPCHA-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.81
Rot. Bonds4

About 1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione

1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione (PubChem CID 22375405) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione.

Molecular Properties

Compound Name1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione
PubChem CID22375405
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione
SMILESCCC(=O)C(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1
InChIInChI=1S/C18H24N2O3/c1-3-17(21)18(22)20-10-8-19(9-11-20)16-7-5-13-4-6-14(23-2)12-15(13)16/h4,6,12,16H,3,5,7-11H2,1-2H3
InChIKeyGYLJYZOMBRPCHA-UHFFFAOYSA-N
XLogP1.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione with MolForge

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Related Compounds

furan-3-yl-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]methanone
CID 22375412
1-(6-methoxy-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid
CID 79368867
1-[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110399850
[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]undec-10-en-1-one
CID 67656374
1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperidin-1-yl]propan-1-one
CID 21461194
2-[4-(6-ethoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-N-ethylacetamide
CID 139706624
10-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 23333695
N-ethyl-2-[4-(6-propoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]acetamide
CID 139706623
1-(6-methoxy-2,3-dihydro-1H-inden-1-yl)propan-1-ol
CID 79368775
methyl 2-hydroxy-2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 79367554
1-[1-(6-methoxy-2,3-dihydro-1H-inden-1-yl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115316047
[1-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-4-methylpiperazin-2-yl]methanamine
CID 80504502

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione?
The IUPAC name of 1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione (CID 22375405) is 1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione.
What is the SMILES notation for 1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione?
The canonical SMILES for 1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione is CCC(=O)C(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1.
What is the InChIKey of 1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione?
The InChIKey is GYLJYZOMBRPCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-17(21)18(22)20-10-8-19(9-11-20)16-7-5-13-4-6-14(23-2)12-15(13)16/h4,6,12,16H,3,5,7-11H2,1-2H3.
What are the key properties of 1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione?
1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione has a molecular weight of 316.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]butane-1,2-dione is sourced from PubChem (CID 22375405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).