4-(2,3-dimethylphenyl)-1,4-diazocan-5-one

C14H20N2O — CID 117015352

IUPAC4-(2,3-dimethylphenyl)-1,4-diazocan-5-one
SMILESCc1cccc(N2CCNCCCC2=O)c1C
InChIInChI=1S/C14H20N2O/c1-11-5-3-6-13(12(11)2)16-10-9-15-8-4-7-14(16)17/h3,5-6,15H,4,7-10H2,1-2H3
InChIKeyXZGDOXHUKQJWOX-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.02
Rot. Bonds1

About 4-(2,3-dimethylphenyl)-1,4-diazocan-5-one

4-(2,3-dimethylphenyl)-1,4-diazocan-5-one (PubChem CID 117015352) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-1,4-diazocan-5-one.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-1,4-diazocan-5-one
PubChem CID117015352
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-(2,3-dimethylphenyl)-1,4-diazocan-5-one
SMILESCc1cccc(N2CCNCCCC2=O)c1C
InChIInChI=1S/C14H20N2O/c1-11-5-3-6-13(12(11)2)16-10-9-15-8-4-7-14(16)17/h3,5-6,15H,4,7-10H2,1-2H3
InChIKeyXZGDOXHUKQJWOX-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 69199779
4-(2-methylphenyl)-1,4-diazepan-5-one
CID 45096923
4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one
CID 117015355
1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one
CID 117014427
4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one
CID 117015369
1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione
CID 64958545
1-(3-iodo-2-methylphenyl)pyrrolidin-2-one
CID 130498002
1-(2-methylphenyl)-1,4-diazepan-2-one
CID 82282881
1-(3-amino-2,4-dimethylphenyl)pyrrolidin-2-one
CID 12833278
2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide
CID 117015173
7-(2,3-dimethylphenyl)-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-6-one
CID 117002110
4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
CID 117023483

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-1,4-diazocan-5-one?
The IUPAC name of 4-(2,3-dimethylphenyl)-1,4-diazocan-5-one (CID 117015352) is 4-(2,3-dimethylphenyl)-1,4-diazocan-5-one.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-1,4-diazocan-5-one?
The canonical SMILES for 4-(2,3-dimethylphenyl)-1,4-diazocan-5-one is Cc1cccc(N2CCNCCCC2=O)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-1,4-diazocan-5-one?
The InChIKey is XZGDOXHUKQJWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-5-3-6-13(12(11)2)16-10-9-15-8-4-7-14(16)17/h3,5-6,15H,4,7-10H2,1-2H3.
What are the key properties of 4-(2,3-dimethylphenyl)-1,4-diazocan-5-one?
4-(2,3-dimethylphenyl)-1,4-diazocan-5-one has a molecular weight of 232.33 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-1,4-diazocan-5-one is sourced from PubChem (CID 117015352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).