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

C20H27ClN4O2 — CID 26937799

IUPAC3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1CN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H27ClN4O2/c21-16-7-3-4-8-17(16)24-13-11-23(12-14-24)15-25-18(26)20(22-19(25)27)9-5-1-2-6-10-20/h3-4,7-8H,1-2,5-6,9-15H2,(H,22,27)
InChIKeyPWBBTQWUHZRWOS-UHFFFAOYSA-N
MW390.92 g/mol
LogP3.06
Rot. Bonds3

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

3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 26937799) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID26937799
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1CN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H27ClN4O2/c21-16-7-3-4-8-17(16)24-13-11-23(12-14-24)15-25-18(26)20(22-19(25)27)9-5-1-2-6-10-20/h3-4,7-8H,1-2,5-6,9-15H2,(H,22,27)
InChIKeyPWBBTQWUHZRWOS-UHFFFAOYSA-N
XLogP3.06
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
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-[(4-ethylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18081564
3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 9171228
3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24605316
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-benzoylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4792556
8-methyl-3-(piperidin-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 9242043
3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9325448
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 18081601
3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2549443
(5R,6R)-3-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9298092
3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 55484424

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 26937799) is 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is O=C1NC2(CCCCCC2)C(=O)N1CN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is PWBBTQWUHZRWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c21-16-7-3-4-8-17(16)24-13-11-23(12-14-24)15-25-18(26)20(22-19(25)27)9-5-1-2-6-10-20/h3-4,7-8H,1-2,5-6,9-15H2,(H,22,27).
What are the key properties of 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 390.92 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 26937799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).