3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

C21H29ClN4O2 — CID 9171228

IUPAC3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1CN1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H29ClN4O2/c22-18-7-5-6-17(14-18)15-24-10-12-25(13-11-24)16-26-19(27)21(23-20(26)28)8-3-1-2-4-9-21/h5-7,14H,1-4,8-13,15-16H2,(H,23,28)
InChIKeyVKYHSEXZFSUHEY-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.06
Rot. Bonds4

About 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 9171228) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID9171228
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1CN1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H29ClN4O2/c22-18-7-5-6-17(14-18)15-24-10-12-25(13-11-24)16-26-19(27)21(23-20(26)28)8-3-1-2-4-9-21/h5-7,14H,1-4,8-13,15-16H2,(H,23,28)
InChIKeyVKYHSEXZFSUHEY-UHFFFAOYSA-N
XLogP3.06
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chlorophenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 2527738
(5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9171247
3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 9172288
3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9172286
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 26937799
3-[(4-ethylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18081564
8-tert-butyl-3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 30958872
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9325448
8-benzoyl-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278819
3-[(3-bromophenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 47094861
3-[(3-chlorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 30551380

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 9171228) is 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is O=C1NC2(CCCCCC2)C(=O)N1CN1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is VKYHSEXZFSUHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c22-18-7-5-6-17(14-18)15-24-10-12-25(13-11-24)16-26-19(27)21(23-20(26)28)8-3-1-2-4-9-21/h5-7,14H,1-4,8-13,15-16H2,(H,23,28).
What are the key properties of 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 404.94 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 9171228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).