2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione

C22H31N3O2 — CID 9279439

IUPAC2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
SMILESCc1ccccc1CN1CCN(CN2C(=O)CC3(CCCCC3)C2=O)CC1
InChIInChI=1S/C22H31N3O2/c1-18-7-3-4-8-19(18)16-23-11-13-24(14-12-23)17-25-20(26)15-22(21(25)27)9-5-2-6-10-22/h3-4,7-8H,2,5-6,9-17H2,1H3
InChIKeyOYNDFQPQBGWVKO-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.78
Rot. Bonds4

About 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione

2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione (PubChem CID 9279439) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
PubChem CID9279439
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
SMILESCc1ccccc1CN1CCN(CN2C(=O)CC3(CCCCC3)C2=O)CC1
InChIInChI=1S/C22H31N3O2/c1-18-7-3-4-8-19(18)16-23-11-13-24(14-12-23)17-25-20(26)15-22(21(25)27)9-5-2-6-10-22/h3-4,7-8H,2,5-6,9-17H2,1H3
InChIKeyOYNDFQPQBGWVKO-UHFFFAOYSA-N
XLogP2.78
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione?
The IUPAC name of 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione (CID 9279439) is 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione?
The canonical SMILES for 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione is Cc1ccccc1CN1CCN(CN2C(=O)CC3(CCCCC3)C2=O)CC1.
What is the InChIKey of 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione?
The InChIKey is OYNDFQPQBGWVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-18-7-3-4-8-19(18)16-23-11-13-24(14-12-23)17-25-20(26)15-22(21(25)27)9-5-2-6-10-22/h3-4,7-8H,2,5-6,9-17H2,1H3.
What are the key properties of 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione?
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione has a molecular weight of 369.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 9279439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).