3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C22H32N3O2+ — CID 7911122

IUPAC3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(C[NH+]1CCC(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C22H31N3O2/c1-17-7-11-22(12-8-17)20(26)25(21(27)23-22)16-24-13-9-19(10-14-24)15-18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3,(H,23,27)/p+1
InChIKeyVMZZMAJFWCGBHP-UHFFFAOYSA-O
MW370.52 g/mol
LogP1.98
Rot. Bonds4

About 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 7911122) has the molecular formula C22H32N3O2+ and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID7911122
Molecular FormulaC22H32N3O2+
Molecular Weight370.52 g/mol
Exact Mass370.25
IUPAC Name3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(C[NH+]1CCC(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C22H31N3O2/c1-17-7-11-22(12-8-17)20(26)25(21(27)23-22)16-24-13-9-19(10-14-24)15-18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3,(H,23,27)/p+1
InChIKeyVMZZMAJFWCGBHP-UHFFFAOYSA-O
XLogP1.98
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7480002
3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911185
3-benzyl-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 103599854
3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8000634
3-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11920976
3-ethyl-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 60642768
3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9171329
2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2578344
3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9320266
8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9321197
8-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2578417
3-(cyclohexylmethyl)-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7170081

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 7911122) is 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCC2(CC1)NC(=O)N(C[NH+]1CCC(Cc3ccccc3)CC1)C2=O.
What is the InChIKey of 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is VMZZMAJFWCGBHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N3O2/c1-17-7-11-22(12-8-17)20(26)25(21(27)23-22)16-24-13-9-19(10-14-24)15-18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3,(H,23,27)/p+1.
What are the key properties of 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 370.52 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 7911122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).