3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C21H29ClN4O3 — CID 9325448

IUPAC3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1CN1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H29ClN4O3/c22-17-4-6-18(7-5-17)29-15-14-24-10-12-25(13-11-24)16-26-19(27)21(23-20(26)28)8-2-1-3-9-21/h4-7H,1-3,8-16H2,(H,23,28)
InChIKeyGFLWRQOVFXXLAC-UHFFFAOYSA-N
MW420.94 g/mol
LogP2.55
Rot. Bonds6

About 3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9325448) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9325448
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1CN1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H29ClN4O3/c22-17-4-6-18(7-5-17)29-15-14-24-10-12-25(13-11-24)16-26-19(27)21(23-20(26)28)8-2-1-3-9-21/h4-7H,1-3,8-16H2,(H,23,28)
InChIKeyGFLWRQOVFXXLAC-UHFFFAOYSA-N
XLogP2.55
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2575624
3-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 9460374
3-[2-(4-bromophenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622476
3-[2-(4-propoxyphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7610137
3-[(4-ethylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18081564
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 26937799
3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 9171228
3-[3-(4-aminophenoxy)propyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 94755473
N-[2-(4-chlorophenoxy)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide
CID 17485630
3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 9172288
3-[2-(4-chlorophenoxy)ethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 42898078
3-[2-(2,6-dichlorophenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7610121

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9325448) is 3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCCCC2)C(=O)N1CN1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is GFLWRQOVFXXLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c22-17-4-6-18(7-5-17)29-15-14-24-10-12-25(13-11-24)16-26-19(27)21(23-20(26)28)8-2-1-3-9-21/h4-7H,1-3,8-16H2,(H,23,28).
What are the key properties of 3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 420.94 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9325448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).