2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone

C21H18N2O4 — CID 58903483

IUPAC2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone
SMILESCc1ccc(-c2ccc(N3C(=O)C4(C(=O)N(C)C4=O)C3=O)cc2C)c(C)c1
InChIInChI=1S/C21H18N2O4/c1-11-5-7-15(12(2)9-11)16-8-6-14(10-13(16)3)23-19(26)21(20(23)27)17(24)22(4)18(21)25/h5-10H,1-4H3
InChIKeyWHMJDCNGKRFTEK-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.14
Rot. Bonds2

About 2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone

2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone (PubChem CID 58903483) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone
PubChem CID58903483
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone
SMILESCc1ccc(-c2ccc(N3C(=O)C4(C(=O)N(C)C4=O)C3=O)cc2C)c(C)c1
InChIInChI=1S/C21H18N2O4/c1-11-5-7-15(12(2)9-11)16-8-6-14(10-13(16)3)23-19(26)21(20(23)27)17(24)22(4)18(21)25/h5-10H,1-4H3
InChIKeyWHMJDCNGKRFTEK-UHFFFAOYSA-N
XLogP2.14
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone (CID 58903483) is 2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone is Cc1ccc(-c2ccc(N3C(=O)C4(C(=O)N(C)C4=O)C3=O)cc2C)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone?
The InChIKey is WHMJDCNGKRFTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-11-5-7-15(12(2)9-11)16-8-6-14(10-13(16)3)23-19(26)21(20(23)27)17(24)22(4)18(21)25/h5-10H,1-4H3.
What are the key properties of 2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone?
2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone has a molecular weight of 362.39 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-6-methyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone is sourced from PubChem (CID 58903483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).