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

C21H30N3O2+ — CID 7480002

IUPAC3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1C[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H29N3O2/c25-19-21(11-5-2-6-12-21)22-20(26)24(19)16-23-13-9-18(10-14-23)15-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,22,26)/p+1
InChIKeyDKIMWQBLFDFOEN-UHFFFAOYSA-O
MW356.49 g/mol
LogP1.74
Rot. Bonds4

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

3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 7480002) has the molecular formula C21H30N3O2+ and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID7480002
Molecular FormulaC21H30N3O2+
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC Name3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1C[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H29N3O2/c25-19-21(11-5-2-6-12-21)22-20(26)24(19)16-23-13-9-18(10-14-23)15-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,22,26)/p+1
InChIKeyDKIMWQBLFDFOEN-UHFFFAOYSA-O
XLogP1.74
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.74
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]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911122
3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911185
3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2575572
3-benzyl-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 103599854
3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 55484424
8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
CID 9242366
(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-bis(2-phenylethyl)azanium
CID 9460381
3-[(4-phenylphenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4825856
1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione
CID 9193463
3-(cyclobutylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 97218148
3-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 163355113
N-benzyl-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 26465708

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 7480002) is 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCCCC2)C(=O)N1C[NH+]1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is DKIMWQBLFDFOEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O2/c25-19-21(11-5-2-6-12-21)22-20(26)24(19)16-23-13-9-18(10-14-23)15-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,22,26)/p+1.
What are the key properties of 3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 356.49 g/mol, XLogP of 1.74, 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]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 7480002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).