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

C14H20N2O — CID 117015442

IUPAC1-(3,4-dimethylphenyl)-1,4-diazocan-5-one
SMILESCc1ccc(N2CCCC(=O)NCC2)cc1C
InChIInChI=1S/C14H20N2O/c1-11-5-6-13(10-12(11)2)16-8-3-4-14(17)15-7-9-16/h5-6,10H,3-4,7-9H2,1-2H3,(H,15,17)
InChIKeyBOBJNUFNYDNOIH-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.02
Rot. Bonds1

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

1-(3,4-dimethylphenyl)-1,4-diazocan-5-one (PubChem CID 117015442) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-1,4-diazocan-5-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-1,4-diazocan-5-one
PubChem CID117015442
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-(3,4-dimethylphenyl)-1,4-diazocan-5-one
SMILESCc1ccc(N2CCCC(=O)NCC2)cc1C
InChIInChI=1S/C14H20N2O/c1-11-5-6-13(10-12(11)2)16-8-3-4-14(17)15-7-9-16/h5-6,10H,3-4,7-9H2,1-2H3,(H,15,17)
InChIKeyBOBJNUFNYDNOIH-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-1,4-diazocan-5-one
CID 117015438
1-(4-methoxyphenyl)-1,4-diazocan-5-one
CID 117015473
1-(3,4-dimethylphenyl)piperidin-4-one
CID 24690157
1-(3,4-dimethylphenyl)piperazine;hydrochloride
CID 56766536
CID 174496529
CID 174496529
1-(3,4-dimethylphenyl)pyrrolidin-3-one
CID 23052682
4-(3-cyclopropyl-4-methylphenyl)piperazin-2-one
CID 155722146
1-(2-chlorophenyl)-1,4-diazocan-5-one
CID 117015458
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783
2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide
CID 81278447
1-[4-[(1S)-1-aminoethyl]phenyl]-1,4-diazepan-5-one
CID 63369103
1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one
CID 78941118

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-1,4-diazocan-5-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-1,4-diazocan-5-one (CID 117015442) is 1-(3,4-dimethylphenyl)-1,4-diazocan-5-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-1,4-diazocan-5-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-1,4-diazocan-5-one is Cc1ccc(N2CCCC(=O)NCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-1,4-diazocan-5-one?
The InChIKey is BOBJNUFNYDNOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-5-6-13(10-12(11)2)16-8-3-4-14(17)15-7-9-16/h5-6,10H,3-4,7-9H2,1-2H3,(H,15,17).
What are the key properties of 1-(3,4-dimethylphenyl)-1,4-diazocan-5-one?
1-(3,4-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 1-(3,4-dimethylphenyl)-1,4-diazocan-5-one is sourced from PubChem (CID 117015442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).